A
atomic scale simulation

Projects with this topic

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 Mar 25, 2026

36 19 2 4

Updated Mar 25, 2026
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...

15

Updated Mar 22, 2026

15 6 2 11

Updated Mar 22, 2026
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 Mar 11, 2026

31 23 1 5

Updated Mar 11, 2026