Honza-R / NCIAtlasLinks
Computational chemistry benchmark data sets for non-covalent interactions
☆29Updated 7 months ago
Alternatives and similar repositories for NCIAtlas
Users that are interested in NCIAtlas are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last week
- ☆36Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- AIMNet-NSE model☆45Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated 2 weeks ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- ☆60Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A package for all physics based/related models☆53Updated 11 months ago
- MLP training for molecular systems☆51Updated 3 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆46Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆21Updated 2 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- Mindless molecule generator in a Python package.☆39Updated last month