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Top repositories

1

calphy

A Python library and command line interface for automated free energy calculations
Python
63
star
2

python-ace

C++
62
star
3

lammps-user-pace

C++
21
star
4

Kanapy

Kanapy is a python package for generating three-dimensional synthetic polycrystals based on characteristic microstructural features.
HTML
18
star
5

strucscan

A lightweight python-based framework for high-throughput material simulation
Python
6
star
6

TensorPotential

TensorFlow based interface for ML potentials development, fitting and evaluation
Python
5
star
7

structdb-restapi

Simple REST API interface to atomistictools.org website/database
Jupyter Notebook
2
star
8

pyace-lite

Limited-functionality version of pyace, including pacemaker
C++
1
star
9

MoNbTaW-phases

Jupyter Notebook
1
star
10

BOPcat

A python package for parametrizing and testing bond-order potentials and tight-binding models
Python
1
star