aiqm / ANI1x_datasetsLinks
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
☆64Updated 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
Sorting:
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- tmQM dataset files☆53Updated 3 months ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- ☆58Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆112Updated this week
- AI-enhanced computational chemistry☆93Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆95Updated 2 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- ☆46Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆104Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated 11 months ago
- ☆142Updated 9 months ago
- MACE-OFF23 models☆37Updated 4 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated last week
- COMP6 Benchmark dataset for ML potentials☆40Updated 6 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- ☆66Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Molecular structure optimizer☆120Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆97Updated this week
- MLP training for molecular systems☆49Updated last week
- High level API for using machine learning models in OpenMM simulations☆112Updated 3 months ago
- ☆50Updated 10 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Experimental and calculated small molecule hydration free energies☆119Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year