PYSEQM is a Semi-Empirical Quantum Mechanics package implemented in PyTorch. It provides built-in interfaces for machine learning and efficient molecular dynamic engines with GPU supported. Several molecular dynamics algorithms are implemented for facilitating dynamic simulations, inlcuding orginal and Extended Lagrangian Born-Oppenheimer Molecular Dynamics, geometric optimization and several thermostats.
- Interface with machine learning (ML) framework like HIPNN for ML applications and development.
- GPU-supported Molecular Dynamics Engine
- Stable and Efficient Extended Lagrangian Born Oppenheimer Molecular Dynamics (XL-BOMD)
- Efficient expansion algorithm SP2 for generating density matrix
git clone https://github.com/lanl/PYSEQM.git
cd PYSEQM
python setup.py installor
pip install git+https://github.com/lanl/PYSEQM.gitTo enable GPU with CUDA, please refer to the Installation Guide on PyTorch website
- PyTorch>=1.2
Trained model from "Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics"
examples/model/model.pt
- MNDO
- AM1
- PM3
Guoqing Zhou, Benjamin Nebgen, Nicholas Lubbers, Walter Malone, Anders M. N. Niklasson and Sergei Tretiak
Zhou, Guoqing, et al. "Graphics processing unit-accelerated semiempirical Born Oppenheimer molecular dynamics using PyTorch." Journal of Chemical Theory and Computation 16.8 (2020): 4951-4962. Zhou, Guoqing, et al. "Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics." Proceedings of the National Academy of Sciences 119.27 (2022): e2120333119.
Los Alamos National Lab (LANL), Center for Nonlinear Studies (CNLS), T-1
© (or copyright) 2020. Triad National Security, LLC. All rights reserved. This program was produced under U.S. Government contract 89233218CNA000001 for Los Alamos National Laboratory (LANL), which is operated by Triad National Security, LLC for the U.S. Department of Energy/National Nuclear Security Administration. All rights in the program are reserved by Triad National Security, LLC, and the U.S. Department of Energy/National Nuclear Security Administration. The Government is granted for itself and others acting on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this material to reproduce, prepare derivative works, distribute copies to the public, perform publicly and display publicly, and to permit others to do so.
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