isayevlab / aimnetnseLinks
AIMNet-NSE model
☆46Updated last year
Alternatives and similar repositories for aimnetnse
Users that are interested in aimnetnse are comparing it to the libraries listed below
Sorting:
- ☆43Updated last month
- tmQM dataset files☆57Updated 7 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- G-SchNet extension for SchNetPack☆62Updated this week
- ☆53Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- MLP training for molecular systems☆54Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- ☆62Updated last week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- ☆12Updated 2 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…☆23Updated last week
- rule-based virtual polymer library generator☆47Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- ☆17Updated last year
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- MACE-OFF23 models☆53Updated 9 months ago
- Δ-QML for medicinal chemistry☆103Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆44Updated last year
- QM-based enzyme model generation and validation.☆15Updated 3 weeks ago