nlesc-nano/auto-FOX

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

Language: Python - Size: 723 MB - Last synced: 1 day ago - Pushed: 4 months ago - Stars: 7 - Forks: 8

nlesc-nano/CAT

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

Language: Python - Size: 24.5 MB - Last synced: 19 days ago - Pushed: 4 months ago - Stars: 16 - Forks: 2

nlesc-nano/ceiba

Web service to manage scientific simulation data

Language: Python - Size: 497 KB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 4 - Forks: 1

nlesc-nano/Tutorials

A collection of tutorials for the analysis of nanocrystals.

Language: Python - Size: 6.11 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 1 - Forks: 1

nlesc-nano/GMP

Unofficial mirror of the GMP repository

Language: C - Size: 1.01 GB - Last synced: 10 months ago - Pushed: 10 months ago - Stars: 0 - Forks: 0

nlesc-nano/swan

Statistical models to predict new materials

Language: Python - Size: 152 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 13 - Forks: 1

nlesc-nano/Nano-Utils

Utility functions used throughout the various nlesc-nano repositories.

Language: Python - Size: 204 KB - Last synced: 19 days ago - Pushed: 4 months ago - Stars: 1 - Forks: 1

nlesc-nano/nano-CAT

A collection of tools for the analysis of nanocrystals.

Language: Python - Size: 1.16 MB - Last synced: 19 days ago - Pushed: 4 months ago - Stars: 3 - Forks: 2

nlesc-nano/.github

Size: 10.7 KB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

nlesc-nano/CP2K-Parser

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

Language: Python - Size: 70.3 KB - Last synced: 25 days ago - Pushed: 4 months ago - Stars: 3 - Forks: 1

nlesc-nano/nano-qmflows-manylinux

Manylinux docker image with Nano-QMFlows C++ dependencies

Language: Python - Size: 133 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 2

nlesc-nano/MATCH

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

Language: Rich Text Format - Size: 1.48 MB - Last synced: over 1 year ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0

nlesc-nano/molecular-ML

Collection of experiments predicting molecular properties with ML

Language: Jupyter Notebook - Size: 2.87 MB - Last synced: over 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 0

nlesc-nano/auto-FOX-data

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

Language: Python - Size: 193 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 0

nlesc-nano/AssertionLib

A package for performing assertions and providing informative exception messages.

Language: Python - Size: 272 KB - Last synced: 19 days ago - Pushed: 4 months ago - Stars: 1 - Forks: 1

nlesc-nano/flamingo

Computation and filtering of molecular properties

Language: Python - Size: 15.2 MB - Last synced: 28 days ago - Pushed: 4 months ago - Stars: 1 - Forks: 1

nlesc-nano/data-CAT

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

Language: Python - Size: 867 KB - Last synced: 3 days ago - Pushed: about 1 year ago - Stars: 0 - Forks: 1

nlesc-nano/ceiba-cli

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

Language: Python - Size: 244 KB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 1

nlesc-nano/se3-transformer-public Fork of FabianFuchsML/se3-transformer-public

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

Size: 149 KB - Last synced: over 1 year ago - Pushed: about 3 years ago - Stars: 0 - Forks: 0

nlesc-nano/e3nn Fork of e3nn/e3nn

A modular framework for neural networks with Euclidean symmetry

Size: 9.74 MB - Last synced: over 1 year ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0

nlesc-nano/scscore Fork of connorcoley/scscore

Size: 392 MB - Last synced: over 1 year ago - Pushed: over 6 years ago - Stars: 0 - Forks: 0