metadata

license: apache-2.0
pipeline_tag: graph-ml

Model Card for Model ID

This repository contains the FlashMD universal models. These are models designed to run accelerated molecular dynamics for chemical systems across the periodic table.

Model Details

These models offer acceleration with respect to traditional molecular dynamics by allowing the use of larger steps. We offer models that predict molecular dynamics using the following time steps:

1 fs
4 fs
8 fs
16 fs
32 fs
64 fs

Model Sources

Repository: https://github.com/lab-cosmo/flashmd
Paper [optional]: Not yet available
Demo [optional]: Not yet available

How to use

These models are supposed to be used with the flashmd package, which is available on PyPI (pip install flashmd).