atomisticnet / tools-and-dataLinks
A collection of tools and databases for atomistic machine learning
☆48Updated 4 years ago
Alternatives and similar repositories for tools-and-data
Users that are interested in tools-and-data are comparing it to the libraries listed below
Sorting:
- tmQM dataset files☆63Updated 10 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- ☆52Updated 3 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- ☆55Updated 3 months ago
- Python library for the construction of porous materials using topology and building blocks.☆82Updated 8 months ago
- ☆69Updated 4 years ago
- Force field for ionic liquids☆71Updated last month
- ☆36Updated 2 months ago
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- Python Library for Automating Molecular Simulations☆88Updated last week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆78Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆31Updated 5 years ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Metadynamics code on the G-space.☆15Updated 3 weeks ago
- Molecular structure optimizer☆130Updated 3 years ago
- A... M... L...☆52Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 2 years ago
- AI-enhanced computational chemistry☆131Updated last month
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago