dsvatunek / autoDIASLinks
autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
☆18Updated 4 years ago
Alternatives and similar repositories for autoDIAS
Users that are interested in autoDIAS are comparing it to the libraries listed below
Sorting:
- ☆17Updated last year
- Automated Transition States Builder☆11Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Molecular simulation toolkit☆18Updated last month
- MLP training for molecular systems☆54Updated last week
- OpenMM plugin for simulating electrochemical systems☆21Updated 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
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Depiction of Potential Energy Surfaces☆17Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- ☆24Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- References, presentations and other resources☆15Updated 2 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15Updated 5 months ago
- ☆12Updated 2 years ago
- QM-based enzyme model generation and validation.☆15Updated 3 weeks ago
- Python script for command-line manipulation of molecules☆22Updated 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
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year