nlesc-nano / CAT
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
☆16Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for CAT
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆42Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆24Updated this week
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆20Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆13Updated 2 years ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Make better chemistry documentation!☆14Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- ☆16Updated last month
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- This is the repository corresponding to the TS-tools project.☆18Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- ☆57Updated this week
- A fully featured ASE calculator for xTB☆13Updated last month
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆15Updated 3 weeks ago
- Depiction of Potential Energy Surfaces☆10Updated last month
- Statistical models to predict new materials☆14Updated last year
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago