NVE ensemble is added #266
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…in TensorNet class
…oat_th and including linear layer in TensorNet to match the original implementations
WalkthroughThe recent changes focus on enhancing the consistency of units in the PES training for MatGL and expanding the capabilities of molecular dynamics simulations. Specifically, the updates include the addition of the Changes
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| In the PES training, the unit of energies, forces and stresses (optional) in the training, validation and test sets is extremely important to be consistent with the unit used in MatGL. | ||
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| - energies: a list of energies with unit eV. | ||
| - forces: a list of nx3 force matrix with unit eV/Å, where n is the number of atom in each structure. n does not need to be the same for all structures. | ||
| - stresses: a list of 3x3 stress matrices with unit GPa (optional) | ||
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The emphasis on unit consistency in the PES training documentation is crucial and well-explained. Consider using a less frequent alternative to "extremely" to enhance the readability.
- The unit of energies, forces and stresses in the training, validation and test sets is extremely important to be consistent with the unit used in MatGL.
+ The unit of energies, forces and stresses in the training, validation and test sets is critically important to be consistent with the unit used in MatGL.Committable suggestion
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| In the PES training, the unit of energies, forces and stresses (optional) in the training, validation and test sets is extremely important to be consistent with the unit used in MatGL. | |
| - energies: a list of energies with unit eV. | |
| - forces: a list of nx3 force matrix with unit eV/Å, where n is the number of atom in each structure. n does not need to be the same for all structures. | |
| - stresses: a list of 3x3 stress matrices with unit GPa (optional) | |
| In the PES training, the unit of energies, forces and stresses (optional) in the training, validation and test sets is critically important to be consistent with the unit used in MatGL. | |
| - energies: a list of energies with unit eV. | |
| - forces: a list of nx3 force matrix with unit eV/Å, where n is the number of atom in each structure. n does not need to be the same for all structures. | |
| - stresses: a list of 3x3 stress matrices with unit GPa (optional) | |
Summary
NVE ensemble is added
Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
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