search

materialsvirtuallab / matcalc

A python library for calculating materials properties from the PES
https://materialsvirtuallab.github.io/matcalc/
BSD 3-Clause "New" or "Revised" License
66 stars 13 forks source link

[Feature Request]: Wrapper for other MLPs #31

Closed shyuep closed 3 weeks ago

shyuep commented 2 months ago

Email (Optional)

No response

Problem

I would like to be able to use MTP, NNP or other MLPs for matcalc property calculations.

Proposed Solution

Write a wrapper for other architectures. E.g.,

class MTPCalculator:

    def __init__(mtp_params):
       initialize

    def get_potential_energy():
        call other classes or command line to compute these quantities.

Alternatives

No response

Code of Conduct