A
atomic scale simulation

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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 Apr 08, 2026

15 6 2 11

Updated Apr 08, 2026
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