This repository contains links to software packages and databases used in deep-learning applications for materials science and engineering. If you would like to contribute similar repositories/packages, please fork this repository, add the information in the current format and make a pull request to this repository. We welcome your contributions!
https://www.nature.com/articles/s41524-022-00734-6
Database name | Datasize | Web |
---|---|---|
QM9 | 134k | http://quantum-machine.org/datasets/ |
ANI | 20 mil | https://github.com/isayev/ANI1 dataset |
MD17 | 1mil | http://quantum-machine.org/datasets/#md-datasets |
Tox21 | 760k | https://tox21.gov/resources/ |
CCCBDB | 2069 | https://cccbdb.nist.gov/ |
HOPV15 | 350 | https://doi.org/10.6084/m9.figshare.1610063 |
C2DB | 4000 | https://cmr.fysik.dtu.dk/c2db/c2db.html |
FreeSolv | 504 | https://github.com/MobleyLab/FreeSolv |
MP | 144k | https://materialsproject.org/ |
OQMD | 816k | http://oqmd.org/ |
AFLOW | 3.5 mil | http://www.aflowlib.org/ |
JARVIS-DFT | 56k | https://jarvis.nist.gov/jarvisdft/ |
JARVIS-FF | 2.5k | https://jarvis.nist.gov/jarvisff/ |
NOMAD | 11 mil | https://nomad-lab.eu/prod/rae/gui/search |
MCloud | 22mil | https://www.materialscloud.org/home#statistics |
CoreMOF | 163k | https://mof.tech.northwestern.edu/ |
QMOF | 22k | https://github.com/arosen93/QMOF |
PDB | 183k | https://www.rcsb.org/ |
PDBBind | 23k | http://www.pdbbind.org.cn/ |
MOAD | 39k | http://www.bindingmoad.org/ |
Software packages
Modelname | Applications | Web |
---|---|---|
ALIGNN | Mol,Sol | https://github.com/usnistgov/alignn |
SchNetPack | Mol,Sol | https://github.com/atomistic-machine-learning/schnetpack |
CGCNN | Sol | https://github.com/txie-93/cgcnn |
MEGNet | Mol,Sol | https://github.com/materialsvirtuallab/megnet |
DimeNet | Mol | https://github.com/klicperajo/dimenet |
MPNN | Mol | https://github.com/priba/nmpqc |
ANI | Mol | https://github.com/isayev/ASEANI |
Amp | Sol | https://bitbucket.org/andrewpeterson/amp |
TensorMol | Mol | https://github.com/jparkhill/TensorMol |
PROPhet | Sol | https://github.com/biklooost/PROPhet |
DeepMD | Mol | https://github.com/deepmodeling/deepmd-kit |
ænet | Sol | https://github.com/atomisticnet/aenet |
E3NN | Mol | https://github.com/e3nn/e3nn |
neural-fingerprint | Mol | https://github.com/HIPS/neural-fingerprint |
DeepChemStable | Mol | https://github.com/MingCPU/DeepChemStable |
MoleculeNet | Mol,Sol | https://github.com/deepchem/deepchem |
dgl-lifesci | Prot | https://github.com/awslabs/dgl-lifesci |
gnina | Prot | https://github.com/gnina/gnina |
Modelname | Web |
---|---|
MatMiner | https://github.com/hackingmaterials/matminer |
MagPie | https://bitbucket.org/wolverton/magpie |
DScribe | https://github.com/SINGROUP/dscribe |
ElemNet | https://github.com/NU-CUCIS/ElemNet |
IRNet | https://github.com/NU-CUCIS/IRNet |
Roost | https://github.com/CompRhys/roost |
CrabNet | https://github.com/anthony-wang/CrabNet |
CFID-Chem | https://github.com/usnistgov/jarvis/ |
Atom2vec | https://github.com/idocx/Atom2Vec |
Software name | Web |
---|---|
DeepSMILES | https://github.com/baoilleach/deepsmiles |
ChemicalVAE | https://github.com/aspuru-guzik-group/chemicalvae |
CVAE | https://github.com/jaechanglim/CVAE |
DeepChem | https://github.com/deepchem/deepchem |
DeepFRAG | https://git.durrantlab.pitt.edu/jdurrant/deepfrag/ |
DeepFRAG-k | https://github.com/yaohangli/DeepFragK/ |
DBname | Datasize | Web |
---|---|---|
MPXAS-DB | 490k | https://materialsproject.org/ |
JVDielec.func. | 16k | http://jarvis.nist.gov/jarvisdft |
JVInfrared | 5k | http://jarvis.nist.gov/jarvisdft |
RRUFF | 3527 | https://rruff.info |
ICDDXRD | 1076439 | https://www.icdd.com/pdf-product-summary/ |
ICSDXRD | 150000 | https://icsd.nist.gov/ |
MPXRD | 140000 | https://materialsproject.org/ |
JVXRD | 60000 | https://jarvis.nist.gov/jarvisdft/ |
Ramanopendb | 1133 | https://solsa.crystallography.net/rod/index.php |
Chem.WebBook | 1133 | https://webbook.nist.gov/chemistry/ |
SDBS | 34600 | http://sdbs.riodb.aist.go.jp/sdbs/cgi-bin/creindex.cgi |
NMRShiftDB | 44371 | https://nmrshiftdb.nmr.uni-koeln.de/ |
SpectraBase | ? | https://spectrabase.com/ |
SOPspectrallib. | 325 | https://soprano.kikirpa.be/index.php?lib=sop |
HTEM | 140000 | https://htem.nrel.gov/ |
CRD | 5099 | https://ramandb.oulu.fi/ |
Softwarename | Applications | Webpage |
---|---|---|
DOSNet | Sol | https://github.com/vxfung/DOSnet |
PCA-CGCNN | Sol | https://github.com/kihoon-bang/PCA-CGCNN |
autoXRD | Sol | https://github.com/PV-Lab/autoXRD |
DB Name | Link |
---|---|
JARVIS-STM | https://jarvis.nist.gov/jarvisstm |
atomagined | https://github.com/MaterialEyes/atomagined |
deep damage | https://git.rwth-aachen.de/Sandra.Korte.Kerzel/DeepDamage/ |
NanoSEM | https://doi.org/10.1038/sdata.2018.172 |
UHCSDB | http://hdl.handle.net/11256/940 |
UHCS microconst. DB | http://hdl.handle.net/11256/964 |
SmBFO | https://drive.google.com/ |
Diranet | https://github.com/arturluis/diranet |
Peregrine v2021-03 | https://doi.org/10.13139/ORNLNCCS/1779073 |
Microscopy Datasets | https://github.com/Je�rey-Ede/datasets/wiki |
Software packages |
Package Name | Link |
---|---|
PyCroscopy | https://github.com/pycroscopy/pycroscopy |
Prismatic | https://github.com/prism-em/prismatic |
py4DSTEM | https://github.com/py4dstem/py4DSTEM |
abTEM | https://github.com/jacobjma/abTEM |
QSTEM | https://github.com/QSTEM/QSTEM |
MuSTEM | https://github.com/HamishGBrown/MuSTEM |
AICrystallographer | https://github.com/pycroscopy/AICrystallographer |
AtomAI | https://github.com/pycroscopy/atomai |
NionSwift | https://github.com/nion-software/nionswift |
EENCM | https://github.com/ceright1/Prediction-material-property |
DefectSegNet | https://github.com/rajatsainju/DefectSegNet |
AMPIS | https://github.com/rccohn/AMPIS |
partial-STEM | https://github.com/Jefrey-Ede/partial-STEM/tree/1.0.0 |
ZeroCostDL4Mic | https://github.com/HenriquesLab/ZeroCostDL4Mic |
Softwarename | Link |
---|---|
Borges | https://github.com/CederGroupHub/Borges |
ChemDataExtractor | http://chemdataextractor.org |
ChemicalTagger | https://github.com/BlueObelisk/chemicaltagger |
ChemListem | https://bitbucket.org/rscapplications/chemlistem/ |
ChemSpot | https://github.com/rockt/ChemSpot |
LBNLP | https://github.com/lbnlp/lbnlp |
mat2vec | https://github.com/materialsintelligence/mat2vec |
MaterialsParser | https://github.com/CederGroupHub/MaterialParser |
OSCAR4 | https://github.com/BlueObelisk/oscar4 |
SynthesisProject | https://www.synthesisproject.org |
tmChem | https://www.ncbi.nlm.nih.gov/research/bionlp/Tools/tmchem/ |
Seel also: https://github.com/JuDFTteam/best-of-atomistic-machine-learning/