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Data model

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Feature matrix

Chemical codes to CML

ADF

nmr

program.header

nuclear.coordinates

nucleus

dirac

program.header

adf

program.header

model.parameters

parameters

fragment.files

solvation

adf.runtype

geometry

symmetry

adf.build

adf.technical

adf.computation

scf

geometry.cycle

adf.results

orbital.energies.spin.zora

orbital.energies.zora

orbital.energies

orbital.energies.spin

qtaim

fit.test

mulliken

multipole

dipole.moment

quadrupole.moment

s2

bonding.energy

sfo.population

excitation.energy

adf.frequencyanalysis

masses

zeropoint

vibrations

intensities

thermochemistry

quild.module

program.header

quild.coord

logfile

statistics

timing

quild.iteration

quild.iteration.coord

process.info

input.file

AMS

RKF binary files

nmr

program.header

nuclear.coordinates

nucleus

dirac

program.header

adf

program.header

model.parameters

parameters

fragment.files

solvation

adf.runtype

adf.build

adf.results

orbital.energies

orbital.energies.spin

qtaim

fit.test

mulliken

sfo.population

adf.frequencyanalysis

Amber

control

averages

results

timing

header

input.file

gpuinfo

amber.parm

atomic.number

atom.type

residue

residue.pointer

amber.nctraj

CASTEP

header

setup

cell

atoms

symmetry

parameters

step

final

cell

mulliken

enthalpy

timing

castep.cell

castep.geom

Gaussian

entering

l1

l1.legal

l1.citation

l1.end

l1.version

l1.options

l101.title

l1.keywords

l1.control

l101

l101.title

l101.qmmm

l101.zmatvariables

l101.zmat

l101.zmatfragment

l101.zmata

l101.zmat2

l101.redundantcoords

l101.isotope

l101.isotope2

l101.modredundant

l601.anisospin

l601.popanal

l4601.occupied

l4601.virtual

l601.alphabetaeigen

l601.orbital.openshell

l601.orbital.closedshell

l601.condensed

mulliken

l601.mullikenspin

multipole

l601.state

l601.grossorbpop

l601.polariz

l601.nonmr

l601.fermi

l601.kinetic

l602.electrostatic

link1a

l1.keywords

l1.control

l101.title

l101.redundantcoords

l101.zmata

l103

l103.catchall

l103.trust

l103.init

rfo

l103.localminsaddle

l103.deltas

l103.itemconverge

l103.optimizedparam

preddelta

l103.catchall

l120

l120a

l202

l202.orient

l202.distmat

l202.stoich

l202.rotconst

l301

l301.basis

l301.basis2

l301.dispersion

l301.pcm.nonstandard

l301.pcm.standard

l302

l302.basis

l302.basis2

l303.basis

l401

l401.orbsym

l4601.occupied

l4601.virtual

l601.state

l401.alphabeta

l4601.occupied

l4601.virtual

l405

l502

l502.cycle

l502.footer

l508

l502.pcm

l502.footer2

l701

l702

l703

l716

l716.dipole

l716.polarizability

l716.secondderiv

l716.forceconstants

l716.forcematrix

lowfreq

l716.diagvib

l716.freq.chunkx

l716.forces

l716.zeropoint

l716.freq.chunkx

l716.thermochemistry

l716.thermochemistry.temperature

l716.thermochemistry.mass

l716.thermochemistry.moi

l716.thermochemistry.top

l716.thermochemistry.rotsymnum

l716.thermochemistry.rottemp

l716.thermochemistry.rotconsts

l716.thermochemistry.zpe

l716.thermochemistry.vibtemp

l716.thermoprops

l716.irspectrum

l801

l804_l906

l913

l914

l914_excitations

l925

l1101

l1102

l1110

l1002.minotr

l122

l9999.final

l9999.archive

l9999.punched

jobcpu

link.enter

leave

l301

l301.basis

l301.basis2

l301.dispersion

l301.pcm.nonstandard

l301.pcm.standard

l401

l401.orbsym

l4601.occupied

l4601.virtual

l601.state

l401.alphabeta

l4601.occupied

l4601.virtual

l50X

GROMACS

input.parameters

hardware

averages

steep

times

accounting

summary

header

gromacs.input

gromacs.geometry

GronOR

environment

initialization

geometry

calculation

finalization

GRRM

header

irc

opt

final-geometry

frequencies

structure

grrm.input

LAMMPS

setup

geomopt

dump

steps

performance

mpi

walltime

header

lammps.data

MOLCAS

module.header

basisset

coordinates

wave.specs

pcm

kirkwood

seward.generate

wave.printout

scf-ksdft

orbital.specs

orbital.specs.fermi

ci.expansion

mixed.ci.coeffs

caspt2.root

mulliken

mulliken.header

mulliken.charges

mulliken.spin

symmetry

properties

root

mol.props

loprop

extras

multicaspt2

final.caspt2

spin.orbit

eigenvalues

spin.free

eigenvalues

strengths

energy.statistics

vibrations

thermochemistry

zpve

constraint

cchc

atom.expansion

dynamic.loprop

molcas.input

MOPAC

input.file

optimization

geometry

energies

jobcpu

geometry

energies

total.time

input.data

vibrations

header

Orca

input

cosmo

cpcm

geometry

brokensym

vibrations

enthalpy

gibbs

innerenergy

thermochemistry

irspectrum

enthalpy

entropy

casscf

nevpt2

orbitalenergies

mullikenpopulation

atomiccharges

atomicchargesspin

loewdin

mayer

mayercharges

bonds

quasirestrictedmo

electricproperties

method

dipole

quadrupole

natural

basis

basisecp

dispersion

finalspenergy

totalenergy

extrapolate

scfsettings

spincontamination

mp2

ci

coupledClusterEnergy

rhfTriplesCorr

triplesCorr

nmr

tddft

excitedstates

absorptionspec

dftd3

eprnmr

optsetup

header

input

QuantumEspresso

header

parameters

lattice

species

axes

pseudopotential

point.group

environ

energies

ldau

kpoints

forces

magnetic

eigenvalues

projwfc

frequencies

qespresso.input

qespresso.absorptionspec

qespresso.bands

qespresso.pdos

qespresso.phonon.input

qespresso.phonon

Turbomole

program

module

title

ricc2

atomcoord

population.analysis

populations

spin.density

basisset

symmetry

ground.state

orbitals

excitation

totalroots

cosmo

electrostatic.moments

orbitalenergies

restricted.orbitals

unrestricted.orbitals

molecular.orbitals.statistics

s2

convergence.info

nuclear.repulsion

energy

zero.point.energy

fit.pointcharges

thermochemistry

program.end

electrostatic.moments

turbomole.basis

turbomole.control

atoms

methods

vibrations

normal

spectrum

dispersion

soes

parameters

orbitals.control

restrictedorbitals

unrestrictedorbitals

turbomole.coord

coord

restrictions

turbomole.energy

VASP

generator

incar

dimension

startparameters

electronic.relaxation

ionic.relaxation

exchange.correlation

atom.info

dipole

vcw

dos

potcar

atom.potcar

lattice

position

calculated.position

vibrations

energy

energy2

energy3

magnetization

eigenvalues

spin

nospin

grimmes

vasp.incar

vasp.kpoints

vasp.doscar

From CML to HTML5 report

AMS / ADF

Amber

CASTEP

Gaussian

GROMACS

GronOR

GRRM

LAMMPS

Molcas

Mopac

ORCA

QuantumEspresso

SIESTA

Turbomole

VASP

Conversion test dataset

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