Thermodynamic Integration - #263

Open

thomasloux wants to merge 13 commits into

TorchSim:mainfrom

thomasloux:feature/thermodynamic_integration

Commits on Sep 18, 2025

fix:orb squeeze incorrect energy shape
thomasloux
committed
4157a20

Commits on Sep 19, 2025

feature:unwrap positions post process
thomasloux
committed
ffd1aaf
feature:add einstein model
thomasloux
committed
8068eb9
feature:batched minimum displacement
thomasloux
committed
5e30797

Commits on Sep 23, 2025

accept (1, 3, 3) cell
thomasloux
committed
f404b48

Commits on Sep 25, 2025

correct free energy
thomasloux
committed
a535583
feature: run free energy perturbation
thomasloux
committed
944d03d
feature: pipeline for free energy prediction
thomasloux
committed
4f144c4

Commits on May 29, 2026

Merge remote-tracking branch 'origin/main' into feature/thermodynamic_integration
CompRhys
committed
0f6babf