Tristan Maxson
Tristan Maxson
**Describe the bug** Systems which are too big seem to fail when using the ASE calculator **To Reproduce** Steps to reproduce the behaviour: ``` from ase.build import bulk from dftd4.ase...
Are there any plans to implement an ASE calculator interface for this code? In particular, an interface allowing for the atomic positions to be streamed in / out of the...
For my test case, this implementation was slightly faster than the pymatgen neighborlist but I did not extensively test this. ```python from matscipy.neighbours import neighbour_list def calc_neighbor_by_matscipy( pos: Tensor, cell:...
According to this paper ( https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00856 ) it seems that it may be reasonable to disable the D3 contributions arising from cations in some cases. This is implemented in CP2K...
What are the units of the force constant? From reading the src I cannot tell if this should be in kcal/mol or kT units etc. It would be nice if...
**Is your feature request related to a problem? Please describe.** It is a common problem we run across internally that we wish to train models on partial datasets which are...