gitlab.com topics: atomic scale simulation
materials-modeling/calorine
[A python tool box for GPUMD simulations](https://calorine.materialsmodeling.org/)
Last synced at: 16 days ago - Stars: 14 - Forks: 4
materials-modeling/hiphive
[High-order force constants for the masses](https://hiphive.materialsmodeling.org)
Last synced at: 17 days ago - Stars: 30 - Forks: 24
materials-modeling/icet
[A Pythonic approach to cluster expansions](https://icet.materialsmodeling.org/)
Last synced at: about 1 month ago - Stars: 34 - Forks: 20
Related Keywords
atomic scale simulation
3
condensed matter physics
3
physics
3
statistical learning
2
Atomistic simulations
2
thermal transport
2
thermal conductivity
2
python
2
phonons
2
molecular dynamics
2
force constants
2
neural network potentials
1
machine learning potentials
1
hiphive
1
gpumd
1
anharmonicity
1
Monte Carlo
1
alloys
1
cluster expansions
1
free energy
1
thermodynamics
1