nlesc-nano Goto Github PK

.github

assertionlib

A package for performing assertions and providing informative exception messages.

auto-fox

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

auto-fox-data

A repository with MD data used by the Auto-FOX tests

cat

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

ceiba

Web service to manage scientific simulation data

ceiba-cli

command-line interface to compute and molecular properties from a database

cp2k-parser

A package for converting CP2K input files into PLAMS-compatible dictionaries.

data-cat

A databasing framework for the Compound Attachment Tools package (CAT).

e3nn

A modular framework for neural networks with Euclidean symmetry

flamingo

Computation and filtering of molecular properties

gmp

Unofficial mirror of the GMP repository

match

An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program

molecular-ml

Collection of experiments predicting molecular properties with ML

nano-cat

A collection of tools for the analysis of nanocrystals.

nano-qmflows-manylinux

Manylinux docker image with Nano-QMFlows C++ dependencies

nano-utils

Utility functions used throughout the various nlesc-nano repositories.

scscore

se3-transformer-public

code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503

swan

Statistical models to predict new materials

tutorials

A collection of tutorials for the analysis of nanocrystals.