grimme-lab / g-xtbLinks
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
☆42Updated this week
Alternatives and similar repositories for g-xtb
Users that are interested in g-xtb are comparing it to the libraries listed below
Sorting:
- A fully featured ASE calculator for xTB☆20Updated 8 months ago
- ☆25Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- ☆19Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- ☆17Updated last week
- Partial Charge assignment for Molecular Dynamics☆20Updated 4 months ago
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- MLP training for molecular systems☆49Updated last week
- Quick Reaction Coordinate using Python☆39Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆26Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- ☆22Updated 2 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 5 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- An ecosystem for digital reticular chemistry☆48Updated 9 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- OpenMM plugin for simulating electrochemical systems☆20Updated 9 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 3 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated 2 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 6 months ago
- ☆17Updated 8 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 10 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated last year