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A
atomic scale simulation

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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...

30

Updated Oct 29, 2025

30 24 0 4

Updated Oct 29, 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 Oct 29, 2025

36 19 1 4

Updated Oct 29, 2025
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 Oct 28, 2025

14 5 1 9

Updated Oct 28, 2025