A
atomic scale simulation

Projects with this topic

View calorine project

materials-modeling / calorine

A python tool box for GPUMD simulations

hiphive gpumd force constants molecular dy... phonons thermal cond... machine lear... neural netwo... Python thermal tran... atomic scale... physics condensed ma...

14

Updated Dec 31, 2025

14 4 1 11

Updated Dec 31, 2025
View hiphive project

materials-modeling / hiphive

High-order force constants for the masses

force constants phonons thermal cond... anharmonicity statistical ... molecular dy... physics condensed ma... Python thermal tran... atomic scale... Atomistic si...

31

Updated Nov 14, 2025

31 24 0 5

Updated Nov 14, 2025
View icet project

materials-modeling / icet

A Pythonic approach to cluster expansions

cluster expa... thermodynamics alloys Monte Carlo statistical ... atomic scale... Atomistic si... free energy physics condensed ma...

36

Updated Nov 14, 2025

36 19 1 4

Updated Nov 14, 2025