atomistic-ml / ani-1xnrLinks
Machine learning interatomic potential for condensed-phase reactive chemistry
☆21Updated last year
Alternatives and similar repositories for ani-1xnr
Users that are interested in ani-1xnr are comparing it to the libraries listed below
Sorting:
- Training Neural Network potentials through customizable routines in JAX.☆41Updated this week
- MLP training for molecular systems☆49Updated this week
- ☆21Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆88Updated last month
- Bottom-up Open-source Coarse-graining Software☆19Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- ☆59Updated 2 months ago
- The future of Packmol☆36Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 5 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- Basis set optimization library for quantum chemistry☆35Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆23Updated 8 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- QM/MM Study Group☆14Updated 6 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 4 months ago
- MACE-OFF23 models☆42Updated 6 months ago
- NN PES for reactions.☆11Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- The architector python package - for 3D metal complex design. C22085☆63Updated last month
- OpenMM plugin for simulating electrochemical systems☆21Updated 10 months ago
- ☆14Updated 3 years ago
- Force-field-enhanced Neural Networks optimized library☆57Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆75Updated 2 weeks ago