Eipgen / Neural-Network-Models-for-ChemistryLinks
A collection of Nerual Network Models for chemistry
☆134Updated last week
Alternatives and similar repositories for Neural-Network-Models-for-Chemistry
Users that are interested in Neural-Network-Models-for-Chemistry are comparing it to the libraries listed below
Sorting:
- AI-enhanced computational chemistry☆91Updated 2 weeks ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆96Updated 3 weeks ago
- ☆77Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- MACE foundation models (MP, OMAT, Matpes)☆113Updated 2 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- train and use graph-based ML models of potential energy surfaces☆91Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆109Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 11 months ago
- ☆58Updated 2 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆68Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- Molecular structure optimizer☆118Updated 2 years ago
- Official implementation of DeepDFT model☆77Updated 2 years ago
- ☆138Updated 8 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆179Updated this week
- tmQM dataset files☆53Updated 2 months ago
- MACE-OFF23 models☆34Updated 4 months ago
- molSimplify code☆189Updated last week
- Gromacs to Lammps simulation converter☆79Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆74Updated 3 years ago
- ☆59Updated 5 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆53Updated 3 months ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- scalable molecular simulation☆136Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 3 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 6 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated 2 months ago