JelfsMaterialsGroup / stkoLinks
A collection of molecular optimisers and property calculators for use with stk.
☆24Updated 2 months ago
Alternatives and similar repositories for stko
Users that are interested in stko are comparing it to the libraries listed below
Sorting:
- AIMNet-NSE model☆47Updated 2 years ago
- fast functionalisation of molecules☆39Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆57Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Store your chemical data in a single file!☆12Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- ☆19Updated last month
- Package for reading, analysis and visualization of metadynamics HILLS☆39Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- tmQM dataset files☆64Updated 10 months ago
- A molecular identifier and descriptor for all domains of chemistry.☆25Updated last month
- 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 3 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 6 years ago
- ☆35Updated 6 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Updated 4 months ago
- Mindless molecule generator in a Python package.☆39Updated 2 weeks ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- ☆27Updated 7 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- ☆56Updated 4 months ago
- Python program for modelling and simulating polymers.☆39Updated last month
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week