Updated 4 months ago

pyiron_atomistics • Rank 17.1 • Science 77%

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Updated 4 months ago

pyiron • Rank 16.0 • Science 77%

pyiron - an integrated development environment (IDE) for computational materials science.

Updated 4 months ago

calphy • Rank 12.2 • Science 77%

A Python library and command line interface for automated free energy calculations

Updated 4 months ago

openff-interchange • Rank 10.0 • Science 77%

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Updated 4 months ago

gemdat • Rank 10.1 • Science 67%

Python toolkit for molecular dynamics analysis

Updated 4 months ago

lasp2interface • Rank 0.7 • Science 44%

Interface for on-the-fly training of Machine Learning Interaction Potentials

Updated 4 months ago

jlhpy • Science 67%

Contains input files and workflows underlying J. L. Hörmann, C. (刘宸旭) Liu, Y. (孟永钢) Meng, and L. Pastewka, “Molecular simulations of sliding on SDS surfactant films,” The Journal of Chemical Physics, vol. 158, no. 24, p. 244703, Jun. 2023, doi: 10.1063/5.0153397. as well as an installable Python package jlhpy.

Updated 4 months ago

ai2-kit • Science 44%

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Updated 4 months ago

atomistics • Science 44%

Interfaces for atomistic simulation codes and workflows