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:
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- ☆60Updated 4 years ago
- tmQM dataset files☆53Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆61Updated 3 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆71Updated 2 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- Force field for ionic liquids☆66Updated 2 months ago
- AI-enhanced computational chemistry☆104Updated this week
- ☆35Updated 3 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆59Updated 8 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- ☆51Updated 11 months ago
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- Gromacs to Lammps simulation converter☆83Updated last year
- ☆48Updated 3 years ago
- A... M... L...☆50Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- ☆71Updated 8 months ago
- Python Library for Automating Molecular Simulations☆83Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆91Updated last year
- MLP training for molecular systems☆51Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- A unified framework for machine learning collective variables for enhanced sampling simulations☆119Updated 3 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- Molecular structure optimizer☆124Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month