Question regarding atomic position constraints (similar to ASE) #406
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Dear torchsim developers, Hello, and thank you for providing this excellent code. I am planning to conduct large-scale high-throughput screening using MLIP, and I believe torchsim could significantly accelerate this process. I have one question: Does torchsim support fixing the positions of specific atoms in a structure file, similar to the functionality provided by ASE? Thank you. |
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This feature was recently added in the torch-sim/torch_sim/constraints.py Line 330 in 7ef63b7 All you need to do is provide the indices of the atoms you wish to fix (e.g. the atomic indices of the slab when searching for catalysts). |
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Thank you very much! |
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This feature was recently added in the
FixAtomsclass!torch-sim/torch_sim/constraints.py
Line 330 in 7ef63b7
All you need to do is provide the indices of the atoms you wish to fix (e.g. the atomic indices of the slab when searching for catalysts).