MIR@Harvard (@mir-group)
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mir-group

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  • Stars
    star
    1,218
  • Global Org. Rank 13,465 (Top 5 %)
  • Registered about 6 years ago
  • Most used languages
    Python
         60.0 %
    C++
         30.0 %
    Jupyter Notebook
         5.0 %
    Roff     5.0 %
  • Location 🇺🇸 United States
  • Country Total Rank 8,448
  • Country Ranking
    Roff     113
    Python
         1,200
    C++
         1,545

Top 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
21

surfator

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