ekraka / TS-GAN
☆10Updated last year
Related projects ⓘ
Alternatives and complementary repositories for TS-GAN
- This is the repository corresponding to the TS-tools project.☆18Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Automated Transition States Builder☆11Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- tmQM dataset files☆46Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- ☆39Updated 3 weeks ago
- ☆19Updated 2 years ago
- ☆18Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆36Updated 2 years ago
- High-throughput molecular simulation toolkit☆12Updated this week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- ☆44Updated 2 months ago
- ☆24Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- Basic sanity checks for MOFs.☆22Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆12Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆32Updated last week
- metallocage construction and binding affinity calculations☆13Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- sTDA-xTB Hamiltonian for ground state☆16Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- AIMNet-NSE model☆42Updated 11 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago