aiqm / ANI1x_datasets
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
☆62Updated 2 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☆102Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆70Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆99Updated last week
- tmQM dataset files☆50Updated 6 months ago
- AI-enhanced computational chemistry☆77Updated 2 months ago
- ☆124Updated 5 months ago
- ☆61Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- MACE-OFF23 models☆31Updated last month
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 8 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆41Updated 4 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Algorithms to analyze and predict molecular structures☆16Updated 6 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆96Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆80Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago
- ☆48Updated 2 months ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- Molecular structure optimizer☆115Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated this week
- A collection of Nerual Network Models for chemistry☆116Updated this week
- MLP training for molecular systems☆42Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- code for single-ended and double-ended molecular GSM☆55Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆65Updated last year