Scientific Software
Updated 11 months ago

nap — Peer-reviewed • Rank 4.2 • Science 95%

nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials - Published in JOSS (2021)

Scientific Software · Peer-reviewed
Updated 10 months ago

https://github.com/mir-group/allegro • Rank 20.3 • Science 67%

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Updated 10 months ago

https://github.com/metatensor/metatrain • Rank 15.6 • Science 67%

Training and evaluating machine learning models for atomistic systems.

Updated 11 months ago

dftbplus • Rank 11.0 • Science 67%

DFTB+ general package for performing fast atomistic simulations

Updated 11 months ago

aiida-crystal-dft • Rank 8.4 • Science 67%

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

Updated 11 months ago

xtb • Rank 12.8 • Science 57%

Semiempirical Extended Tight-Binding Program Package

Updated 11 months ago

muse-xtal • Science 44%

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

Updated 10 months ago

https://github.com/aplowman/atomistic • Science 23%

Build atomistic structures such as grain boundaries with Python

Updated 11 months ago

chgnet • Science 75%

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Updated 11 months ago

crest • Science 67%

CREST - A program for the automated exploration of low-energy molecular chemical space.

Updated 10 months ago

https://github.com/anselmoo/atomistic-toolbox • Science 13%

An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen