deepmodeling / deepmodeling/CrystalFormer
Migrate relaxation scripts from `BatchRelaxer` to `TorchSim`
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Description
[`BatchRelaxer`](https://github.com/zdcao121/BatchRelaxer) is no longer maintained. It would be better to replace it with [`TorchSim`](https://github.com/TorchSim/torch-sim), which is faster and better supported. [Orb v0.6](https://github.com/orbital-materials/orb-models/tree/main) also integrates well with torch-sim, which should simplify migration. For details on how to use TorchSim with Orb, please refer to the [Orb documentation](https://github.com/orbital-materials/orb-models/blob/main/README.md#usage-with-torchsim).
TODO:
- [ ] replace `BatchRelaxer` with`TorchSim` in `mlff_relax_batch.py`
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