libAtoms/universalSOAP

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Python
License
GNU General Publi...
Created over 2 years ago
Updated over 2 years ago

libAtoms/universalSOAP

libAtoms

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heuristics to define SOAP parameters for the all chemical elements

QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

matscipy

Materials science with Python at the atomic-scale

GAP

pymatnest

Nested Sampling code

Jupyter Notebook

workflow

python workflow toolkit

testing-framework

Jupyter Notebook

extxyz

Extended XYZ specification and parsers

ExtXYZ.jl

Extended XYZ read/write support for Julia

silicon-testing-framework

Testing framework for silicon interatomic potentials

Atoms.jl

Julia codes for molecular simulations

Jupyter Notebook

soap_turbo

pymatnext

Python Nested Sampling for Materials, the Next Generation

QUIPforLAMMPS

Interface between QUIP (http://www.libatoms.org) and LAMMPS (http://lammps.sandia.gov/) MD codes

ExPyRe

Execute Python Remotely

dap

Display Atoms with Python

abcd-2016

Atom-Based Configuration Database

abcd

JuLibAtoms

Various Julia Packages to interact with ASE and Libatoms

GAP-doc

Obsoleted! Documentation pages for GAP

quip-docker

docker-quip-base

Deprecated repo. If you think you anything need from this, look at quip-docker and scream if it's not there

Jupyter Notebook

wiki

Public wiki for libAtoms-related pages

quippy-wheels

Build PyPI wheels for quippy

phonofit

python wrapper around phonopy and phono3py, includes scripts to fit potentials to phonon displacement data