• Stars
    star
    41
  • Rank 668,415 (Top 14 %)
  • Language
    C++
  • License
    MIT License
  • Created over 3 years ago
  • Updated 6 months ago

Reviews

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

Repository Details

More Repositories

1

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials
Python
615
star
2

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Python
331
star
3

flare

An open-source Python package for creating fast and accurate interatomic potentials.
Python
286
star
4

phoebe

A high-performance framework for solving phonon and electron Boltzmann equations
C++
81
star
5

flare_pp

A many-body extension of the FLARE code.
C++
35
star
6

pair_allegro

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
C++
34
star
7

EPA

Electron-phonon averaged approximation
Roff
11
star
8

CiderPress2022

Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
Python
9
star
9

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.
9
star
10

BRAVE

Bloch Representation Analysis and Visualization Environment
Python
7
star
11

nequip-example-extension

Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.
Python
5
star
12

CiderPress

A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
Python
5
star
13

CiderPressLite

"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
Python
4
star
14

distmatrix

Simple C++ library for distributed matrices
C++
4
star
15

surface-restructuring

Automated surface restructuring event characterization
Jupyter Notebook
3
star
16

MLmtCV-PLUMED-Plugin

C++
2
star
17

pytorch_runstats

Running/online statistics for PyTorch
Python
2
star
18

md

Python
1
star
19

NDSimulator

An open-source python code for simple N-dimensional molecular dynamics and enhanced samplings
Python
1
star
20

surfator

"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).
Python
1
star