Supported simulation codes

NOMAD recognizes output from the codes and workflow tools below. Upload the complete calculation folder so NOMAD can find the main file and read any supporting files available alongside it.

68 codes

9 method categories

4 workflow categories

Last updated: September 22, 2026

How to read this list

The main file is the file NOMAD uses to recognize a calculation. Some parsers also read input, structure, trajectory, or analysis files in the same folder. Method and workflow support is shown only when a parser's mapping report explicitly maps the corresponding NOMAD schema section. “None” means that the available report contains no mapped high-level method or workflow; “Unknown” means no mapping report is available. Likewise, “Not documented yet” does not necessarily mean that no other files are read.

Find a simulation code or filename Sort

Showing 68 entries

Simulation code	Main file	Methods	Workflows	Links
ABACUS Plugin nomad-parser-plugins-electronic	`Output text file (filename may vary)`	DFT	Geometry optimization, Molecular dynamics	Code website
Other files parsed `INPUTSTRUKPT<text_file>TDOSPDOSBANDS_<nspin>.dat`
ABINIT Plugin nomad-parser-plugins-electronic	`.o*`	DFT	None	Code website
Other files parsed `.files.i_o_DDB_o_DEN_o_EIG_o_WFKo_SCRo_SIGRESlog`
AFLOW Plugin nomad-parser-plugins-workflow	`aflowlib.json`	Unknown	Unknown	Code website
Other files parsed `aflow.ael.outaflow.agl.out`
Amber Plugin nomad-parser-plugins-atomistic	`*.out`	None	None	Code website
Other files parsed Not documented yet
AMS Plugin nomad-parser-plugins-electronic	`*.out`	DFT	Geometry optimization	Code website
Other files parsed Not documented yet
ASAP Plugin nomad-parser-plugins-atomistic	`*.traj`	None	None	Code website
Other files parsed Not documented yet
ASE Plugin nomad-parser-plugins-atomistic	`*.traj`	None	None	Code website
Other files parsed Not documented yet
ASR Plugin nomad-parser-plugins-workflow	`archive*.json`	Unknown	Unknown	Code website
Other files parsed Not documented yet
Atomate Plugin nomad-parser-plugins-workflow	`*materials.json`	Unknown	Unknown	Code website
Other files parsed `*.json`
BigDFT Plugin nomad-parser-plugins-electronic	`*.out`	None	None	Code website
Other files parsed Not documented yet
BOPfox Plugin nomad-parser-plugins-atomistic	`log.bx`	Force field	None	Code website
Other files parsed Not documented yet
CASTEP Plugin nomad-parser-plugins-electronic	`*.castep`	DFT	None	Code website
Other files parsed Not documented yet
CHARMM Plugin nomad-parser-plugins-electronic	`*.out`	None	None	Code website
Other files parsed Not documented yet
CP2K Plugin nomad-parser-plugins-electronic	`*.out`	Electronic structure	Geometry optimization, Molecular dynamics	Code website
Other files parsed `.in or .restart.pdos.xyz*.ener`
CPMD Plugin nomad-parser-plugins-electronic	`*.out`	None	Geometry optimization	Code website
Other files parsed Not documented yet
CRYSTAL Plugin nomad-parser-plugins-electronic	`Output text file (filename may vary)`	DFT	Geometry optimization	Code website
Other files parsed `<text_file>.d12<text_file>.f25`
DFTB+ Plugin nomad-parser-plugins-atomistic	`Output file or *.out`	None	None	Code website
Other files parsed Not documented yet
DL_POLY Plugin nomad-parser-plugins-atomistic	`OUTPUT`	None	Molecular dynamics	Code website
Other files parsed Not documented yet
DMol3 Plugin nomad-parser-plugins-electronic	`*.outmol`	None	Geometry optimization, Thermodynamics	Code website
Other files parsed Not documented yet
eDMFT Plugin nomad-parser-plugins-electronic	`dmft_info.out`	DMFT, Hubbard model	None	Code website
Other files parsed `dmft1_info.outdmft2_info.out.indmflparams.dat.structprojectorw.dat.dayfileinfo.iterate.gcJimp.X/Gf.out.I.Jsig.inpJimp.X/Sig.out.I.J*.dltJimp.X/Delta.inp.I.J`
ElaStic Plugin nomad-parser-plugins-workflow	`INFO_ElaStic`	Unknown	Unknown	Code website
Other files parsed Not documented yet
Elk Plugin nomad-parser-plugins-electronic	`INFO.OUT`	DFT	None	Code website
Other files parsed Not documented yet
exciting Plugin nomad-parser-plugins-electronic	`INFO.OUT`	DFT	Geometry optimization	Code website
Other files parsed `BAND-QP.OUTBANDLINES.OUTDIELTENS0.OUTDIELTENS0_NOSYM.OUTEIGVAL.OUTEPSILON_FXC_OC.OUTEPSILON_NLF_FXC_OC.OUTEPSILON_BSE_SCR_OC.OUTEVALQP.DAT or EVALQP.TXTEXCITON_BSE_SCR_OC.OUTFERMISURF.bxsfGQPOINTS.OUTGW_INFO.OUTINFO_VOLLOSS_FXC_OC.OUTLOSS_NLF_FXC_OC.OUTQPOINTS.OUTSIGMA_FXC_OC.OUTSIGMA_NLF_FXC_OC.OUTSIGMA_BSE_SCR_OC*.OUTTDOS-QP.OUTbandstructure-qp.datbandstructure.xmldos.xmlinput-gw.xmlinput.xmlstr.out`
FHI-aims Plugin nomad-parser-plugins-electronic	`Output text file (filename may vary)`	DFT, GW, Hubbard model	Molecular dynamics	Code website
Other files parsed `control.ingeometry.in<atom_label>_l_proj_dos.out<atom_label>_l_proj_dos_raw.outKS_DOS_total.datKS_DOS_total_raw.datatom_proj_dos_<atom_name><index>_raw.datatom_projected_dos_<atom_name><index>.datband<spin><segment>.outGW_band<spin><segment>`
FHI-vibes Plugin nomad-parser-plugins-workflow	`*.son`	Unknown	Unknown	Code website
Other files parsed Not documented yet
FLEUR Plugin nomad-parser-plugins-electronic	`*.xml or out`	DFT	None	Code website
Other files parsed Not documented yet
FPLO Plugin nomad-parser-plugins-electronic	`out`	None	None	Code website
Other files parsed Not documented yet
GAMESS Plugin nomad-parser-plugins-electronic	`*.out`	DFT	None	Code website
Other files parsed Not documented yet
Gaussian Plugin nomad-parser-plugins-electronic	`*.out`	DFT	None	Code website
Other files parsed Not documented yet
GPAW Plugin nomad-parser-plugins-electronic	`.gpw or .gpw2`	None	None	Code website
Other files parsed Not documented yet
GROMACS Plugin nomad-parser-plugins-atomistic	`*.log or mdrun output`	Force field	Geometry optimization, Molecular dynamics	Code website
Other files parsed Not documented yet
GROMOS Plugin nomad-parser-plugins-atomistic	`*.omd`	None	None	Code website
Other files parsed Not documented yet
GULP Plugin nomad-parser-plugins-atomistic	`*.got`	Force field	Molecular dynamics, Elastic	Code website
Other files parsed Not documented yet
H5MD Plugin nomad-parser-plugins-atomistic	`.h5 or .hdf5`	None	None	Code website
Other files parsed Not documented yet
LAMMPS Plugin nomad-parser-plugins-atomistic	`log.*`	Force field	Geometry optimization, Molecular dynamics	Code website
Other files parsed Not documented yet
libAtoms Plugin nomad-parser-plugins-atomistic	`*.xml`	None	None	Code website
Other files parsed Not documented yet
LOBSTER Plugin nomad-parser-plugins-workflow	`lobsterout`	Unknown	Unknown	Code website
Other files parsed Not documented yet
magres Plugin nomad-parser-plugins-electronic	`*.magres`	DFT	None	Code website
Other files parsed Not documented yet
Molcas Plugin nomad-parser-plugins-electronic	`*.input.out`	None	None	Code website
Other files parsed Not documented yet
MOPAC Plugin nomad-parser-plugins-electronic	`*.out`	None	None	Code website
Other files parsed Not documented yet
NAMD Plugin nomad-parser-plugins-atomistic	`*.log`	None	None	Code website
Other files parsed Not documented yet
NWChem Plugin nomad-parser-plugins-electronic	`*.out`	DFT	Geometry optimization	Code website
Other files parsed Not documented yet
OCEAN Plugin nomad-parser-plugins-electronic	`JSON output file (filename may vary)`	Photon interaction	None	Code website
Other files parsed `.inabsspctabslancxesspctrxsspctphoton`
Octopus Plugin nomad-parser-plugins-electronic	`Output text file (filename may vary)`	DFT	None	Code website
Other files parsed `exec/exec/parser.loginprestart/static/static/eigenvaluesstatic/info`
ONETEP Plugin nomad-parser-plugins-electronic	`*.out`	DFT	None	Code website
Other files parsed Not documented yet
OpenKIM Plugin nomad-parser-plugins-database	`*.json`	Unknown	Unknown	Code website
Other files parsed Not documented yet
OpenMX Plugin nomad-parser-plugins-electronic	`<systemname>.out`	DFT	Geometry optimization, Molecular dynamics	Code website
Other files parsed Not documented yet
ORCA Plugin nomad-parser-plugins-electronic	`*.out`	DFT	Geometry optimization	Code website
Other files parsed Not documented yet
phonopy Plugin nomad-parser-plugins-workflow	`phonopy.yaml or control.in`	Unknown	Unknown	Code website
Other files parsed Not documented yet
Psi4 Plugin nomad-parser-plugins-electronic	`*.out`	DFT	Geometry optimization	Code website
Other files parsed `*.dat`
Qball Plugin nomad-parser-plugins-electronic	`*.out`	None	None	Code website
Other files parsed Not documented yet
Qbox Plugin nomad-parser-plugins-electronic	`*.r or XML output`	DFT	None	Code website
Other files parsed Not documented yet
QuantumATK Plugin nomad-parser-plugins-electronic	`*.nc`	DFT	None	Code website
Other files parsed Not documented yet
QuantumESPRESSO Plugin nomad-parser-plugins-electronic	`Output text file (filename may vary)`	DFT	None	Code website
Other files parsed Not documented yet
QuantumEspressoEPW Plugin nomad-parser-plugins-workflow	`*.out`	Unknown	Unknown	Code website
Other files parsed Not documented yet
QuantumESPRESSOXSpectra Plugin nomad-parser-plugins-workflow	`*.out`	Unknown	Unknown	Code website
Other files parsed `*.dat`
QuantumEspressPhonon Plugin nomad-parser-plugins-workflow	`*.out`	Unknown	Unknown	Code website
Other files parsed Not documented yet
SIESTA Plugin nomad-parser-plugins-electronic	`out or *.out`	DFT	None	Code website
Other files parsed Not documented yet
solid_dmft Plugin nomad-parser-plugins-electronic	`*.h5`	None	None	Code website
Other files parsed Not documented yet
TBStudio Plugin nomad-parser-plugins-electronic	`*.tbm`	None	None	Code website
Other files parsed Not documented yet
Tinker Plugin nomad-parser-plugins-atomistic	`*.log`	None	Geometry optimization, Molecular dynamics	Code website
Other files parsed Not documented yet
TURBOMOLE Plugin nomad-parser-plugins-electronic	`*.out`	DFT	Geometry optimization	Code website
Other files parsed Not documented yet
VASP Plugin nomad-parser-plugins-electronic	`vasprun.xml`	GW	None	Code website
Other files parsed `OUTCAR`
w2dynamics Plugin nomad-parser-plugins-electronic	`*.hdf5`	None	None	Code website
Other files parsed `*.inepskVkw2d.log`
Wannier90 Plugin nomad-parser-plugins-electronic	`*.wout`	Wannier	None	Code website
Other files parsed `.winband.datdos.dathr.dat`
WIEN2k Plugin nomad-parser-plugins-electronic	`*.scf`	DFT	None	Code website
Other files parsed Not documented yet
xTB Plugin nomad-parser-plugins-atomistic	`*.out`	xTB	Geometry optimization, Molecular dynamics	Code website
Other files parsed `.coord.xyzxtbopt.logxtb.trjxtbtopo.molxtbrestartcharges`
YAMBO Plugin nomad-parser-plugins-electronic	`r-*`	None	None	Code website
Other files parsed `o-*.inn.`