Popelier Group
- 9 followers
- Manchester, United Kingdom
- http://www.qct.manchester.ac.uk/
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Repositories
- ichor Public
Computational Chemistry Data Management Library for Machine Learning Force Field Development
- FFLUX_ASE Public
Interface between FFLUX (https://pubs.acs.org/doi/10.1021/acs.jctc.1c00595) and ASE (https://ase-lib.org)
- POLUS Public
- AD_data Public
This repository contains alanine dipeptide (AD) data (files and scripts) for the revision of the paper accessible at https://www.researchsquare.com/article/rs-7048965/v1
- CHQuant Public
A package for performing convex hull calculations on molecular dynamics trajectories.
- WD24_dataset Public
WD24 dataset is a water dimer dataset consisting of 100,000 geometries generated without molecular dynamics simulations. The dataset intends to uniformly sample the water dimer configuration space.
- FEREBUS-v7 Public
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