mir-group/NDSimulator

Stars
1
Language
Python
License
MIT License
Created almost 3 years ago
Updated over 2 years ago

mir-group/NDSimulator

mir-group

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

An open-source python code for simple N-dimensional molecular dynamics and enhanced samplings

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

flare

An open-source Python package for creating fast and accurate interatomic potentials.

phoebe

A high-performance framework for solving phonon and electron Boltzmann equations

pair_nequip

flare_pp

A many-body extension of the FLARE code.

pair_allegro

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support

EPA

Electron-phonon averaged approximation

CiderPress2022

Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations

nequip-input-files

Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. arXiv preprint arXiv:2101.03164.

BRAVE

Bloch Representation Analysis and Visualization Environment

nequip-example-extension

Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.

CiderPress

A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework

CiderPressLite

"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW

distmatrix

Simple C++ library for distributed matrices

surface-restructuring

Automated surface restructuring event characterization

Jupyter Notebook

MLmtCV-PLUMED-Plugin

pytorch_runstats

Running/online statistics for PyTorch

md

surfator

"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).