Conversion test dataset

ioChem-BD captures the most relevant information derived from computational chemistry software packages and translate it to style-agnostic data formats such as XML, and particularly to CML (Chemical Markup Language). Such tagged data format serves as the base platform for querying its content to look for specific information. This base CML format is also being used to generate automated reports, graphs and further data processing. Our goal is to use this data assets to manage and query the Big Data generated in this specific field of chemistry.

This document collects a number of cases that ioChem-BD can handle. Find below the original input and output files that were uploaded, and the files generated upon processing either as the raw CML file, as the HTML5 file used for data visualisation, or as the JCAMP-DX file for vibrational spectrum representation.

We kindly ask the interested reader to browse the Conversion Templates: Text to CML for a detailed description of what and from where data fields are captured, and how the HTML5 file is generated for visualisation. Note that ioChem-BD captures many data fields but for only few of them the HTML5 representation is generated. Given the dynamic architecture of iochem-BD, generating new capture templates and/or new representation templates is extremely flexible, so new templates can be written and implemented at any time without disrupting normal operation. Contact us for further requests.

Release 3.X.X (current)

ioChem-BD handles results obtained from:

• ADF 2009 to 2019
• AMS 2020
• Amber 18
• CASTEP 2021
• Gaussian ’09 to ’16
• GROMACS 5.0
• GronOR 21
• GRRM 23
• LAMMPS 30-Jul-2021
• Molcas 8.0
• Mopac 2016
• Orca 3.0, 4.0, 5.0
• QuantumESPRESSO 6.1
• Turbomole 6.4
• SIESTA 4.1.b4
• VASP 5.3.2

Find below some examples used to check data capture and manipulation mechanisms coded inside ioChem-BD.

AMS / ADF

Calculation name	Source files	Properties	Generated CML file	CML derived content
Keggin_anion	Input / Output	ADF2010, OPT, BP86, TZ2P, COSMO	CML	HTML5
Keggin_anion	Input / Output	ADF2009, SP, B3LYP, DZP, COSMO	CML	HTML5
W6O19	Input / Output	ADF2009, SP, CAMY-B3LYP, TZ2P, COSMO, TD-DFT, Excitations (10)	CML	HTML5
B2pin2	Input / Output	ADF2009, SP, BP86, Freqs	CML	HTML5 JCAMP-DX
NMR	Input / Output	ADF2009, NMR	CML	HTML5
Bis-porhyrine	Input / Output	ADF2010, SP, SAOP, TZP, C2V, TD-DFT, CD, Excitations (80)	CML	HTML5
C~16~H~31~B~2~O~6~	Input / Output	ADF2009, OPT TS, BP86, TZP, Freqs	CML	HTML5 JCAMP-DX
C~2~H~21~Mo~24~O~77~	Input / Output	ADF2010, OPT, BP86, TZP, ZORA, COSMO, Cs	CML	HTML5
ts1_freq	Input / Output	ADF2010, SP, BP86, TZP, ZORA, Freqs	CML	HTML5 JCAMP-DX

Calculation name	Source files	Properties	Generated CML file	CML derived content
Opt_Freq/Opt_Freq_PESpoint	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt Freq PES point	CML	HTML5 JCAMP-DX
Opt_Freq/Opt_Freq_No_Re-scan	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt Freq No Re-scan	CML	HTML5 JCAMP-DX
Opt_Freq/Opt_Freq_Hessian_Calculate	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt Freq Hessian Calculate	CML	HTML5 JCAMP-DX
Opt_Freq/Opt_Freq_Raman	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt Freq Raman	CML	HTML5 JCAMP-DX1 JCAMP-DX2
Opt_Freq/Opt_Freq_Re-scan	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt Freq Re-scan	CML	HTML5
SinglePoint_diferent_basis/QZ4P	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint basis QZ4P	CML	HTML5
SinglePoint_diferent_basis/DZP	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint basis DZP	CML	HTML5
SinglePoint_diferent_basis/DZ	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint basis DZ	CML	HTML5
SinglePoint_diferent_basis/TZ2P	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint basis TZ2P	CML	HTML5
SinglePoint_diferent_basis/TZP	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint basis TZP	CML	HTML5
SinglePoint_diferent_basis/SZ	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint basis SZ	CML	HTML5
SinglePoint_diferent_solvent/DMSO_Klamt	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint sovent DMSO Klamt	CML	HTML5
SinglePoint_diferent_solvent/Water_Allinger	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint sovent Water Allinger	CML	HTML5
SinglePoint_diferent_solvent/No_Solv	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint sovent No Solv	CML	HTML5
SinglePoint_diferent_solvent/Chloroform_Klamt	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint sovent Chloroform Klamt	CML	HTML5
SinglePoint_diferent_solvent/DMFA_Klamt	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint sovent DMFA Klamt	CML	HTML5
SinglePoint_diferent_solvent/Water_Klamt	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint sovent Water Klamt	CML	HTML5
Unrestricted/Unrestricted-2	Input / Output / ams.rkf / adf.rkf	AMS 2021, Unrestricted-2	CML	HTML5
Unrestricted/Unrestricted-2_symmetry	Input / Output / ams.rkf / adf.rkf	AMS 2021, Unrestricted-2 symmetry	CML	HTML5
Unrestricted/Unrestricted+2	Input / Output / ams.rkf / adf.rkf	AMS 2021, Unrestricted+2	CML	HTML5
Unrestricted/Unrestricted+2_symmetry	Input / Output / ams.rkf / adf.rkf	AMS 2021, Unrestricted+2 symmetry	CML	HTML5
GeomOpt/GeomOpt_symmetry	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt symmetry	CML	HTML5
GeomOpt/GeomOpt	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt	CML	HTML5
GeomOpt/GeomOpt_no_min	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt no min	CML	HTML5 JCAMP-DX
SinglePoint_diferent_functional/GGA:mPBE	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint GGA:mPBE	CML	HTML5
SinglePoint_diferent_functional/GGA:PBE	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint GGA:PBE	CML	HTML5
SinglePoint_diferent_functional/Hybrid:B3LYP	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint Hybrid:B3LYP	CML	HTML5
SinglePoint_diferent_functional/GGA:OPBE	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint GGA:OPBE	CML	HTML5
SinglePoint_diferent_functional/LDA	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint LDA	CML	HTML5
SinglePoint_diferent_functional/GGA:BP86	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint GGA:BP86	CML	HTML5
SinglePoint_diferent_functional/GGA:BLYP	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint GGA:BLYP	CML	HTML5
Examples/CH2	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint Unrestricted CH2 PBE TZ2P	CML	HTML5
Examples/Keggin	Input / Output / ams.rkf / adf.rkf	AMS 2021, SinglePoint Excitations Keggin BP86 TZP	CML	HTML5
Examples/Ciclohexane	Input / Output / ams.rkf / adf.rkf	AMS 2021,Opt Ciclohexane BP86 TZP 1H-NMR	CML	HTML5
Examples/CH4	Input / Output / ams.rkf / adf.rkf	AMS 2021, Opt BP86 TZP Cosmo Freq CH4	CML	HTML5 JCAMP-DX
Examples/Sn2_scan	Input / Output / ams.rkf / adf.rkf	AMS 2021, Sn2 TS CH3Br-Cl B3LYP TZP Cosmo	CML	HTML5 JCAMP-DX

Gaussian '09

Calculation name	Source files	Properties	Generated CML file	CML derived content
ketone-qm	Input / Output	MeCOMe, b3lyp, opt, freq	CML	HTML5 JCAMP-DX
me-ccsdt	Input / Output	methane, single point ccsd(t)	CML	HTML5
h2smd	Input / Output	H2, b3lyp, opt, SMD	CML	HTML5
ketone-oniom	Input / Output	MeCOMe, oniom(b3lyp:uff), opt, freq	CML	HTML5 JCAMP-DX
PdPh3-pbed3	Input / Output	Pd(PPh3), pbepbe/d3, opt	CML	HTML5 JCAMP-DX
meoh-dist	Input / Output	MeOH, b97d/gen, modredund	CML	HTML5
tpcuts	Input / Output	TpCu(N2)(CHCO2Me)(MeCO2Et), b97d, ts search, freq	CML	HTML5 JCAMP-DX
meoh-scan	Input / Output	MeOH, b97d/gen, scan	CML	HTML5
me-mp2	Input / Output	methane, single point mp2	CML	HTML5
tpcuts2step	Input / Output	TpCu(N2)(CHCO2Me)(MeCO2Et), b97d constr. opt + ts search, freq	CML	HTML5 JCAMP-DX
me-mp5	Input / Output	methane, single point mp5	CML	HTML5
cucl-pse4	Input / Output	CuCl, b3lyp/gen, opt, pseudo=read	CML	HTML5
cucurb	Input / Output	alkyne+azide inside capsule, b97d, counterpoise calculation	CML	HMTL5
a-siw12-2	Input / Output		CML	HTML5

GronOR 21.00

Note: In this specific package, the CML file is generated by GronOR not by the ioChem-BD conversion tools.

Calculation folder	Source files*	Properties	Generated CML file	CML derived content
naphthalene/naphtha	Input / Output	naphtha	CML	HTML5
butadiene/quartet/buta	Input / Output	buta	CML	HTML5
butadiene/singlet/buta	Input / Output	buta	CML	HTML5
butadiene/quintet/buta	Input / Output	buta	CML	HTML5
butadiene/doublet/buta	Input / Output	buta	CML	HTML5
butadiene/triplet/buta	Input / Output	buta	CML	HTML5
benzene/exp/ab	Input / Output	ab	CML	HTML5
benzene/cas44-44/benzene	Input / Output	benzene	CML	HTML5
benzene/50Ang/cas44-66_S0T1_T/benzene	Input / Output	benzene	CML	HTML5
benzene/50Ang/cas44-44_S0S0/benzene	Input / Output	benzene	CML	HTML5
benzene/50Ang/cas44-66_S0S0/benzene	Input / Output	benzene	CML	HTML5
dpp/dpp	Input / Output	dpp	CML	HTML5
buta_ethe/butaethene	Input / Output	butaethene	CML	HTML5
metalambda3/metalambda3	Input / Output	metalambda3	CML	HTML5
ethene/dimer/cas22_50Ang/ethene	Input / Output	ethene	CML	HTML5
ethene/dimer/triplet_50Ang/ethene	Input / Output	ethene	CML	HTML5
ethene/dimer/hf_50Ang/ethene	Input / Output	ethene	CML	HTML5
ethene/monomer/cas22/ethene	Input / Output	ethene	CML	HTML5
ethene/monomer/hf/ethene	Input / Output	ethene	CML	HTML5
ethene/monomer/triplet/ethene	Input / Output	ethene	CML	HTML5

GRRM 23

Calculation folder	Source files	Properties	Generated CML file	CML derived content
FREQ	Input / Output	Frequencies B3LYP H2CO	Input / CML	HTML5 MULTI-XYZ
MIN	Input / Output	Geometry optimization B3LYP H2CO	Input / CML	HTML5
PT0	Input / Output	Path top structure SC-AFIR2 B3LYP H2CO	Input / CML	HTML5
SADDLE	Input / Output	Transition state optimization B3LYP H2CO	Input / CML	HTML5 MULTI-XYZ
TS4	Input / Output	Transition state structure SC-AFIR2 B3LYP H2CO	Input / CML	HTML5 MULTI-XYZ
IRC	Input / Output	Intrinsic Reaction Coordinate B3LYP H2CO	Input / CML	HTML5 MULTI-XYZ IRC-XYZ

Turbomole 6.4

Calculation folder	Source files*	Properties	Generated CML file	CML derived content
acetic/cc	B / C1 / C2 / E / O	Single point MP2 CCSD CCSD(T)	CML	HTML5
acetic/freq	B / C1 / C2 / E / O	Frequencies DFT (BP86 / def2-SVP)	CML	HTML5 JCAMP-DX
acetic	B / C1 / C2 / E / O	Geometry optimization DFT (BP86 / def2-SVP)	CML	HTML5
acrolein/cosmo	B / C1 / C2 / E / O	Single point, cosmo HF	CML	HTML5
acrolein	B / C1 / C2 / E / O	Single point, Excited states TD-DFT (B3-LYP , RPA)	CML	HTML5
biverdazyl	B / C1 / C2 / E / O	Geom. Opt. S=1 DFT (PBE0)	CML	HTML5
dmabn/tddft/freq	B / C1 / C2 / E / O	Frequencies DFT (BP86)	CML	HTML5 JCAMP-DX
dmabn/tddft	B / C1 / C2 / E / O	Geom. Opt. Exc. State DFT (BP86)	CML	HTML5
dmabn/tdhf	B / C1 / C2 / E / O	Single point, Excited states HF	CML	HTML5
dmabn	B / C1 / C2 / E / O	Restricted Geom opt. DFT (b-lyp)	CML	HTML5
FeOH2/quartet/TS	B / C1 / C2 / E / O	Geometry opt. TS DFT (pbe0)	CML	HTML5 JCAMP-DX
FeOH2/quartet	B / C1 / C2 / E / O	Geometry opt. DFT (pbe0)	CML	HTML5 JCAMP-DX
FeOH2/TS	B / C1 / C2 / E / O	Geometry opt. TS DFT (pbe0)	CML	HTML5 JCAMP-DX
FeOH2	B / C1 / C2 / E / O	Geometry opt. DFT (pbe0)	CML	HTML5 JCAMP-DX
fetz/HS	B / C1 / C2 / E / O	Geometry opt. TS DFT (pbe0)	CML	HTML5 JCAMP-DX
fetz/IS	B / C1 / C2 / E / O	Geom opt. + freq DFT (B3-LYP)	CML	HTML5 JCAMP-DX
fetz/LS	B / C1 / C2 / E / O	Geom opt. + freq DFT (B3-LYP)	CML	HTML5
fim	B / C1 / C2 / E / O	Geom opt. DFT (BP86)	CML	HTML5
fluorophenol	B / C1 / C2 / E / O	Geometry optimization DFT (BP86)	CML	HTML5
fluorophenol/nbo	B / C1 / C2 / E / O	Single point DFT (BP86)	CML	HTML5
rubipy	B / C1 / C2 / E / O	Single point DFT (pbe0, D3)	CML	HTML5
water/spectrum	B / C1 / C2 / E / O	Single point, Excited states TD-DFT (PBE0)	CML	HTML5
water	B / C1 / C2 / E / O	Single point MP2-F12	CML	HTML5

* B = basis , C1 = control, C2 = coord, E = energy, O = job.last (or module output file)

Orca 3.0.1

Calculation name	Source files	Properties	Generated CML file	CML derived content
FeOH2/quartet	Input / Output	Geometry optimization DFT (pbe0) Geometry optimization quartet	CML	HTML5 JCAMP-DX
FeOH2/quartet/TS	Input / Output	Geometry optimization TSDFT (pbe0) Geometry optimization TS quartet	CML	HTML5 JCAMP-DX
FeOH2/sextet	Input / Output	Geometry optimization DFT (pbe0) Geometry optimization sextet	CML	HTML5 JCAMP-DX
FeOH2/sextet/TS	Input / Output	Geometry optimization TSDFT (pbe0) Geometry optimization TS sextet	CML	HTML5 JCAMP-DX
acrolein	Input / Output	Single point, Excited statesTDDFT (B3LYP) Excited states with TDDFT	CML	HTML5
acrolein/geom_opt	Input / Output	Geometry optimization DFT (TPSS) Geometry optimization	CML	HTML5
acrolein/geom_opt/D3_cosmo	Input / Output	Geometry optimization, COSMODFT (TPSS D3) Geometry optimization + Dispersion correction + COSMO	CML	HTML5
acrolein/bp	Input / Output	Single point, Excited statesTDDFT (BP86) Excited states with TDDFT (TDA, default)	CML	HTML5
acrolein/bp/no_tda	Input / Output	Single point, Excited statesTDDFT (BP86) Excited states with TDDFT (no TDA)	CML	HTML5
ch4	Input / Output	Single pointDFT (VWN5) NMR shifts	CML	HTML5
rubipy	Input / Output	Single pointDFT (PBE0 D3) Non standard integration grid, dispersion correction and use of ECP	CML	HTML5
rubipy/standard_grid	Input / Output	Single pointDFT (PBE0 D3) Standard integration grid, dispersion correction and use of ECP	CML	HTML5
acetic	Input / Output	Geometry optimizationDFT (BP86) Geometry optimization	CML	HTML5
acetic/cc	Input / Output	Single pointMP2 CCSD CCSD(T) Post Hartree-Fock methods	CML	HTML5
acetic/freq	Input / Output	Geom. Opt + freqDFT (BP86) Frequencies	CML	HTML5 JCAMP-DX
siwyig	Input / Output	Broken symmetryDFT (B3LYP) Spin flip (BS approach)	CML	HTML5
biverdazyl	Input / Output	Geometry optimizationDFT (PBE0) Geom. Opt for S=1; spin populations	CML	HTML5
water/restr_geom	Input / Output	Restricted geometry optimizationHF Restr. Geom opt. Fixing an angle	CML	HTML5
water/f12	Input / Output	Single pointMP2-F12 MP2-F12	CML	HTML5
water/spectrum	Input / Output	Single point, Excited statesTDDFT (PBE0) Excited singlet and triplet states	CML	HTML5
fetz/LS	Input / Output	Geom. Opt + freqDFT (B3LYP D3) Geom. Opt. + freq + D3	CML	HTML5 JCAMP-DX
fetz/IS	Input / Output	Geom. Opt + freqDFT (B3LYP D3) generating spin state report	CML	HTML5 JCAMP-DX
fetz/HS	Input / Output	Geom. Opt + freqDFT (B3LYP D3) generating spin state report	CML	HTML5 JCAMP-DX
fluorophenol	Input / Output	Geometry optimizationDFT (BP86) population analysis + electrostatic moments	CML	HTML5
fetacn	Input / Output	Geometry optimizationDFT (B3LYP*) non standard DFT functionals	CML	HTML5
fetacn	Input / Output	Geometry optimizationDFT (B3LYP modified) non standard DFT functionals (50% Fock)	CML	HTML5
fim	Input / Output	Geometry optimizationDFT (BP86 D3) Geometry optimization with dispersion	CML	HTML5
fim/tddft	Input / Output	Single point Excited stateTDDFT (B3LYP) Excited states with TDDFT	CML	HTML5
dmabn	Input / Output	Geometry optimizationHF Hartree-Fock geometry optimization	CML	HTML5
dmabn/tdhf	Input / Output	Single point, Excited statesTDHF Time dependent HF for excited states	CML	HTML5
dmabn/tddft	Input / Output	Geometry optimization, Excited StateDFT (BP86) Geometry optimization in the excited state	CML	HTML5
dmabn/tddft/freq	Input / Output	Geometry optimization Minimum, Excited stateDFT (BP86) Frequencies excited state	CML	HTML5 JCAMP-DX
ni7	Input / Output	Single pointDFT (TPSSh) g tensor and ZFS	CML	HTML5
ReCO2	Input / Output	Single point Excited stateTDDFT (PBE0 D3) Excited states with TDDFT + dispersion correction	CML	HTML5

Molcas 8.0

Calculation name	Source files	Properties	Generated CML file	CML derived content
biverdazyl/raspt2	Input / Output	single point RASSCF/RASPT2 D2h symmetry	CML	HTML5
biverdazyl/caspt2	Input / Output	single point CASSCF/CASPT2 D2h symmetry	CML	HTML5
acetic	Input / Output	geometry optimization B3LYP	CML	HTML5
acetic/cc	Input / Output	single point MP2, CCSD CCSD(T) post Hartree Fock methods	CML	HTML5
acetic/freq	Input / Output	opt + freq B3LYP	CML	HTML5 JCAMP-DX
acetic/caspt2	Input / Output	single point CASSCF/CASPT2, medium cholesky	CML	HTML5
hf/pcm	Input / Output	single point with PCM and symmetry C2	CML	HTML5
hf/kirkwood	Input / Output	single point with cavity solvent model and symmetry C2	CML	HTML5
fluorophenol	Input / Output	Single point; atomic charges and polarizabilities	CML	HTML5
water	Input / Output	Restricted geometry optimization	CML	HTML5
acrolein/b3lyp_opt	Input / Output	geometry optimization B3LYP	CML	HTML5
acrolein/opbe_opt	Input / Output	geometry optimization OPBE	CML	HTML5
acrolein/casscf_opt	Input / Output	geometry optimization CASSCF	CML	HTML5
acrolein/pbe0_cosmo_opt	Input / Output	geometry optimization PBE0 with PCM	CML	HTML5
acrolein/mo62x_opt	Input / Output	geometry optimization M062X	CML	HTML5
acrolein/caspt2	Input / Output	CASSCF/CASPT2 for five roots	CML	HTML5
FeOH2/sextet_TS	Input / Output	TS optimization with CASPT2 + frequencies	CML	HTML5
FeOH2/sextet	Input / Output	CASPT2 geometry optimization	CML	HTML5
FeOH2/quartet	Input / Output	CASPT2 geometry optimization	CML	HTML5
FeOH2/sextet_freq	Input / Output	TS optimization with CASPT2 + frequencies	CML	HTML5 JCAMP-DX
ethane/staggered	Input / Output	Single point; atomic charges and polarizabilities	CML	HTML5
ethane/eclipsed	Input / Output	Single point; atomic charges and polarizabilities	CML	HTML5
dmabn/geom_opt	Input / Output	geometry optimization B3LYP	CML	HTML5
dmabn/spectrum	Input / Output	Excited states and oscilator strengths	CML	HTML5
rubipy	Input / Output	spin polarized B3LYP	CML	HTML5

SIESTA 4.1.b4

Calculation name	Source files	Properties	Auto-generated CML file	CML derived content
32_h2o	Input / Output	32 water molecules for simplex minimization	CML	HTML
ar2_vdw	Input / Output	Unconverged optimization of the Argon dimer with vdW-DF	CML	HTML
batio3	Input / Output	Barium titanate cubic structure	CML	HTML
benzene	Input / Output	Benzene molecule	CML	HTML
bessel	Input / Output	Water molecule with Bessel orbitals	CML	HTML
carbon_nanoscroll	Input / Output	80-5-20 carbon nanoscroll	CML	HTML
ch4	Input / Output	FCC Methane with vdW pre-packaged molecules	CML	HTML
chargeconf-h2o	Input / Output	Water molecule with charge confinement	CML	HTML
constant_volume	Input / Output	MgCO3 SZ in variable primitive cell with constant volume	CML	HTML
fe	Input / Output	BCC iron, non-linear partial-core correction, Pulay mixing	CML	HTML
fe_broyden	Input / Output	BCC iron, non-linear partial-core correction, Broyden mixing	CML	HTML
fe_clust_noncollinear	Input / Output	Linear Fe3 cluster, LDA	CML	HTML
fe_clust_noncollinear-gga	Input / Output	Linear Fe3 cluster, GGA	CML	HTML
fe_cohp	Input / Output	BCC iron, non-linear partial-core correction, COOP curves	CML	HTML
fe_noncol_kp	Input / Output	Linear Fe3 cluster with k-points	CML	HTML
fen	Input / Output	Bulk FeN in ZB structure , COOP curves	CML	HTML
fire_benzene	Input / Output	Benzene molecule with FIRE optimizer	CML	HTML
floating	Input / Output	Water molecule with Floating H orbitals	CML	HTML
ge111	Input / Output	Germanium 111 slab with 2x8 reconstruction	CML	HTML
ge_fatbands_so	Input / Output	Bulk Ge with SOC and various types of WFS output	CML	HTML
graphite_vdw_df	Input / Output	Unconverged graphite with vdw-DF	CML	HTML
h2_bessel	Input / Output	H2 molecule with a Bessel orbital in the middle	CML	HTML
h2o	Input / Output	Water molecule	CML	HTML
h2o_2	Input / Output	Water molecule, changing the numbering of atoms	CML	HTML
h2o_4	Input / Output	Cluster of 4 water molecules, compute mu	CML	HTML
h2o_am05	Input / Output	Water molecule optimization with the AM05 functional	CML	HTML
h2o_basis	Input / Output	Water molecule with various basis generation options	CML	HTML
h2o_coop	Input / Output	Water molecule, COOP curves	CML	HTML
h2o_dipole	Input / Output	Dipole correction of a water molecule from DOI:10.1103/PhysRevB.59.12301	CML	HTML
h2o_dipole2	Input / Output	Dipole correction of a water molecule from DOI:10.1103/PhysRevB.59.12301	CML	HTML
h2o_filteret_basis	Input / Output	Water molecule using a Filteret basis set	CML	HTML
h2o_findp_bug	Input / Output	Pre-findp bug example	CML	HTML
h2o_netcdf	Input / Output	NetCDF DMHS history of a water molecule	CML	HTML
h2o_op_broyden	Input / Output	Broyden optimization of a water molecule	CML	HTML
h2o_orderN	Input / Output	Order-N optimization of a water molecule	CML	HTML
h2o_radialgrid	Input / Output	Example of accurate radial grid use	CML	HTML
h2o_reparam	Input / Output	Pseudopotential reparametrization of a water molecule	CML	HTML
h3po4_1	Input / Output	H3PO4 molecule optimization changing species ordering	CML	HTML
h3po4_2	Input / Output	H3PO4 molecule optimization changing species ordering	CML	HTML
h3po4_3	Input / Output	H3PO4 molecule optimization changing species ordering	CML	HTML
h_chain	Input / Output	Hydrogen chain	CML	HTML
h_chain2	Input / Output	Hydrogen chain with 2 atoms per cell and SZ basis	CML	HTML
md_anneal	Input / Output	Harris-functional annealing of a primitive c-Si supercell	CML	HTML
md_nose	Input / Output	Nosé MD of a MgCO3 primitive cell	CML	HTML
md_npr	Input / Output	Nosé-Parinello-Rahman MD of a MgCO3 primitive cell	CML	HTML
md_pr	Input / Output	Parinello-Rahman MD of a MgCO3 primitive cell	CML	HTML
md_verlet	Input / Output	Verlet MD of a MgCO3 primitive cell	CML	HTML
mgc-force	Input / Output	One-shot forces of a MgCO3 primitive cell	CML	HTML
mgco3	Input / Output	Default MD of a MgCO3 primitive cell	CML	HTML
mix_broyden	Input / Output	Linear Fe3 cluster, Broyden mixing	CML	HTML
mix_linear	Input / Output	Linear Fe3 cluster, linear mixing	CML	HTML
mix_pulay	Input / Output	Linear Fe3 cluster, Pulay mixing	CML	HTML
mno_ldau	Input / Output	Ferromagnetic Manganese oxide, LDA+U	CML	HTML
n_chain	Input / Output	Nitrogen atom chain	CML	HTML
nanotube-c-5-0	Input / Output	Metallic (5,0) carbon nanotube	CML	HTML
oxyn	Input / Output	Molecule made up of ON hybrids	CML	HTML
pb_bulk	Input / Output	Bulk lead	CML	HTML
pb_bulk_1000	Input / Output	Bulk lead	CML	HTML
pb_filter_cutoff	Input / Output	Bulk lead, cutoff-filtered	CML	HTML
pb_filter_tol	Input / Output	Bulk lead, tolerance-filtered	CML	HTML
scfmix	Input / Output	Linear Fe3 cluster, various mixing methods	CML	HTML
si-optical	Input / Output	Optical properties of bulk Si	CML	HTML
si001	Input / Output	Si(100), asymmetric 2x1 reconstruction	CML	HTML
si64	Input / Output	Untitled	CML	HTML
si64_coop	Input / Output	Cubic supercell of 64 Si atoms, COOP curves	CML	HTML
si_bandpoints	Input / Output	Bulk Silicon to test BandPoints	CML	HTML
si_coop	Input / Output	Si chain for the calculation of COOP curves	CML	HTML
si_fatbands	Input / Output	Bulk Silicon with various types of WFS output	CML	HTML
si_pdos_kgrid	Input / Output	bulk silicon with extra sampling for PDOS	CML	HTML
sic-slab	Input / Output	Hydrogen/SiC surface	CML	HTML
sih	Input / Output	Hydrogen in a supercell of 64 Silicon atoms	CML	HTML
sih-mrrr	Input / Output	Hydrogen in a supercell of 64 Silicon atoms, MRRR diagonalizer	CML	HTML
sih_fire	Input / Output	Hydrogen in a supercell of 64 Silicon atoms, FIRE quenching	CML	HTML
sih_op_broyden	Input / Output	Hydrogen in a supercell of 64 Silicon atoms, Broyden optimization	CML	HTML
var_cell	Input / Output	Broyden optimization of MgCO3 in a variable primitive cell	CML	HTML
wannier	Input / Output	Occupied bonding Wannier functions of Silicon	CML	HTML
zmatrix	Input / Output	Convoluted example of zmatrix input	CML	HTML