aiqm / ANI1x_datasetsLinks
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
☆67Updated 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:
- tmQM dataset files☆61Updated 9 months ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- MACE-OFF23 models☆56Updated 11 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated last week
- ☆65Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated last week
- ☆78Updated last year
- AI-enhanced computational chemistry☆126Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated last week
- ☆54Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆120Updated 4 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- ORCA Python Interface☆105Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- ☆86Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- ☆155Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- ☆49Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆135Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆116Updated 2 weeks ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- Molecular structure optimizer☆128Updated 3 years ago