duartegroup / resourcesLinks
References, presentations and other resources
☆15Updated last year
Alternatives and similar repositories for resources
Users that are interested in resources are comparing it to the libraries listed below
Sorting:
- ☆17Updated 8 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 6 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆11Updated last year
- ☆26Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- ☆11Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- An automated framework for generating optimized partial charges for molecules☆38Updated last month
- 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
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 4 months ago
- TUPÃ: Electric field analyses for molecular simulations☆21Updated last month
- ☆11Updated last year
- Gromacs topology template generator☆15Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Quick Reaction Coordinate using Python☆39Updated last year