isayevlab / aimnetnse
AIMNet-NSE model
☆42Updated last year
Alternatives and similar repositories for aimnetnse:
Users that are interested in aimnetnse are comparing it to the libraries listed below
- tmQM dataset files☆52Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- ☆29Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆10Updated 5 years ago
- ☆64Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 10 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated 2 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆22Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A package for all physics based/related models☆45Updated 6 months ago
- Python library for adaptive QM/MM methods☆27Updated 5 years ago
- ☆15Updated 3 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 8 months ago
- metallocage construction and binding affinity calculations☆14Updated last year
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated 2 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- ☆43Updated 3 years ago