The new version of Advance/NeuralMD, Ver.1.9.2, has been released. For more details, please visit https://neuralmd-doc.readthedocs.io/en/latest/version.html.
- SLHMC: support for deformation in only 2D and 1D directions of cell shapes
- SLHMC: enhanced error log output for Quantum ESPRESSO calculations
- added setting for maximum standard deviation of energy and charge (maxEDiv, maxQDiv).
- added feature to ignore characters following element names in training data.
- fixed issue with recognition of element name Pm in training data.