ekraka / TS-GAN
☆10Updated last year
Alternatives and similar repositories for TS-GAN:
Users that are interested in TS-GAN are comparing it to the libraries listed below
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Automated Transition States Builder☆11Updated last year
- This is the repository corresponding to the TS-tools project.☆22Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- tmQM dataset files☆52Updated 2 weeks ago
- AIMNet-NSE model☆42Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆34Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- ☆16Updated 5 months ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- ☆19Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆10Updated 5 years ago
- ☆42Updated 2 years ago
- MLP training for molecular systems☆46Updated last week
- ☆18Updated last year
- ☆46Updated 7 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- A lightweight script to make vector images of molecules☆11Updated 8 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 8 months ago