grimme-lab / xtb
Semiempirical Extended Tight-Binding Program Package
☆612Updated last month
Alternatives and similar repositories for xtb:
Users that are interested in xtb are comparing it to the libraries listed below
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆211Updated this week
- Packmol - Initial configurations for molecular dynamics simulations☆243Updated last month
- Development version of plumed 2☆398Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆308Updated 3 weeks ago
- DFTB+ general package for performing fast atomistic simulations☆342Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆409Updated last month
- Collective variables library for molecular simulation and analysis programs☆217Updated this week
- Combining Psi4 and Numpy for education and development.☆354Updated last year
- NWChem: Open Source High-Performance Computational Chemistry☆520Updated this week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆266Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆322Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆169Updated this week
- Conversion tool for molecular simulations☆192Updated 7 months ago
- n2p2 - A Neural Network Potential Package☆228Updated 2 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆354Updated 4 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆601Updated this week
- Parsers and algorithms for computational chemistry logfiles☆340Updated this week
- i-PI: a universal force engine☆244Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆325Updated this week
- Tool to build force field input files for molecular simulation☆156Updated 3 months ago
- A repository for quantum chemistry basis sets☆162Updated last week
- Visual Interactive Analysis of Molecular Dynamics☆279Updated last month
- A Python package for manipulating atomistic data of software in computational science☆205Updated this week
- Parameter/topology editor and molecular simulator☆403Updated 3 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆271Updated 3 weeks ago
- Graph deep learning library for materials☆305Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆268Updated 2 weeks ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆433Updated last week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆369Updated 2 months ago
- ANI-1 neural net potential with python interface (ASE)☆220Updated 10 months ago