• Stars
    star
    1
  • Language
    Python
  • License
    MIT License
  • Created almost 5 years ago
  • Updated almost 5 years ago

Reviews

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

Repository Details

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

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

pair_nequip

C++
41
star
6

flare_pp

A many-body extension of the FLARE code.
C++
35
star
7

pair_allegro

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
C++
34
star
8

EPA

Electron-phonon averaged approximation
Roff
11
star
9

CiderPress2022

Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
Python
9
star
10

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
11

BRAVE

Bloch Representation Analysis and Visualization Environment
Python
7
star
12

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
13

CiderPress

A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
Python
5
star
14

CiderPressLite

"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
Python
4
star
15

distmatrix

Simple C++ library for distributed matrices
C++
4
star
16

surface-restructuring

Automated surface restructuring event characterization
Jupyter Notebook
3
star
17

MLmtCV-PLUMED-Plugin

C++
2
star
18

pytorch_runstats

Running/online statistics for PyTorch
Python
2
star
19

md

Python
1
star
20

NDSimulator

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