aiqm / ANI1x_datasets
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
☆63Updated 3 years ago
Alternatives and similar repositories for ANI1x_datasets:
Users that are interested in ANI1x_datasets are comparing it to the libraries listed below
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆104Updated last week
- AI-enhanced computational chemistry☆79Updated 3 weeks ago
- tmQM dataset files☆53Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆40Updated this week
- ☆54Updated 3 weeks ago
- MLP training for molecular systems☆46Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆69Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆91Updated this week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 9 months ago
- A collection of Nerual Network Models for chemistry☆121Updated 3 weeks ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Molecular structure optimizer☆117Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- High level API for using machine learning models in OpenMM simulations☆101Updated last month
- ☆46Updated 7 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- train and use graph-based ML models of potential energy surfaces☆85Updated last week
- code for single-ended and double-ended molecular GSM☆56Updated 3 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated last week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- ☆63Updated 4 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆53Updated 4 months ago
- ☆130Updated 7 months ago
- An object-aware diffusion model for generating chemical reactions☆124Updated 10 months ago