Link¶

AdvanceSoft Corporation: https://www.advancesoft.jp/
Sentinel-LDK-RTE document: https://apps.advancesoft.jp/sentinel/doc/index.html

Advance/NanoLabo¶

Advance/NanoLabo homepage: https://www.nanolabo.advancesoft.jp/en/
Analysis cases: http://case.advancesoft.jp/NanoLabo/
Product introduction videos list: https://www.youtube.com/playlist?list=PLbypViQv43hy0116qdGgvIvxtIGtWwKfK

Advance/NeuralMD¶

Advance/NeuralMD homepage: https://www.nanolabo.advancesoft.jp/en/neuralmd/
Manual: https://neuralmd-doc.readthedocs.io/en/latest/
Analysis cases: http://case.advancesoft.jp/NeuralMD/
Force field database: https://www.nanolabo.advancesoft.jp/forcefield/

Advance/PHASE¶

Advance/PHASE homepage: https://www.advancesoft.jp/products/nano/advance-phase/

Quantum ESPRESSO¶

Quantum ESPRESSO homepage

https://www.quantum-espresso.org/

Pseudo potential

http://pseudopotentials.quantum-espresso.org/

http://pseudopotentials.quantum-espresso.org/legacy_tables/

‘pw.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_PW.html

‘pp.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_PP.html

‘dos.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_DOS.html

‘projwfc.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html

‘band.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_BANDS.html

‘cp.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_CP.html

‘turbo_lanczos.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_Lanczos.html

‘turbo_eels.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_EELS.html

‘turbo_spectrum.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_Spectrum.html

‘ph.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_PH.html

‘q2r.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_Q2R.html

‘dynmat.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_DYNMAT.html

‘matdyn.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_MATDYN.html

‘neb.x’ manual

https://www.quantum-espresso.org/Doc/INPUT_NEB.html

Source code of Quantum ESPRESSO modified by AdvanceSoft

https://github.com/advancesoftcorp/espresso

LAMMPS¶

LAMMPS homepage: https://www.lammps.org/
Manual: https://docs.lammps.org/Manual.html
Source code of LAMMPS modified by AdvanceSoft: https://github.com/advancesoftcorp/lammps

MatGL¶

MatGL document: https://matgl.ai/
Git repository: https://github.com/materialsvirtuallab/matgl

CHGNet¶

CHGNet document: https://chgnet.lbl.gov/
Git repository: https://github.com/CederGroupHub/chgnet

MACE¶

MACE document: https://mace-docs.readthedocs.io/en/latest/
Git repository: https://github.com/ACEsuit/mace
MACE-OFF Git repository: https://github.com/ACEsuit/mace-off
MACE-Osaka24 Git repository: https://github.com/qiqb-osaka/mace-osaka24

Orb¶

Git repository: https://github.com/orbital-materials/orb-models
Technical blog article: https://www.orbitalmaterials.com/post/technical-blog-introducing-the-orb-ai-based-interatomic-potential

MatterSim¶

MatterSim document: https://microsoft.github.io/mattersim/
Git repository: https://github.com/microsoft/mattersim

FAIR-Chem¶

FAIR-Chem document: https://fair-chem.github.io/
Git repository: https://github.com/facebookresearch/fairchem
Meta Open Materials 2024 (OMat24) model: https://huggingface.co/fairchem/OMAT24

torch-dftd¶

Git repository: https://github.com/pfnet-research/torch-dftd
Blog article: https://tech.preferred.jp/en/blog/oss-pytorch-dftd3/

SevenNet¶

Git repository: https://github.com/MDIL-SNU/SevenNet

ThreeBodyTB¶

ThreeBodyTB document: https://pages.nist.gov/ThreeBodyTB.jl/
Git repository: https://github.com/usnistgov/ThreeBodyTB.jl

Materials database¶

Materials Project: https://materialsproject.org/
PubChem: https://pubchem.ncbi.nlm.nih.gov/

Matlantis¶

Matlantis™ homepage: https://matlantis.com/