Metadata-Version: 2.4
Name: flashmd
Version: 0.1.0
Summary: Accelerated molecular dynamics with large-time-step predictions
Author: flashmd developers
License: Apache-2.0
Keywords: machine learning,molecular modeling,molecular dynamics
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: pet-mad
Requires-Dist: huggingface_hub
Dynamic: license-file

FlashMD: long-stride, universal prediction of molecular dynamics
================================================================

This repository contains model architectures and helper functions to use transformer-based GNNs to generate MD trajectories using long time steps. 

This is experimental software and should only be used if you know what you're doing.
See the [cookbook recipe](http://atomistic-cookbook.org) for a usage example, and
[this preprint](http://arxiv.org) for a discussion of the theory, benchmarks, and 
of the potential limitations. 
