COMP6 Benchmark dataset for ML potentials
☆40Jul 9, 2018Updated 7 years ago
Alternatives and similar repositories for COMP6
Users that are interested in COMP6 are comparing it to the libraries listed below
Sorting:
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆102Aug 8, 2022Updated 3 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 3 years ago
- ☆11Aug 29, 2022Updated 3 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆541Mar 4, 2026Updated 2 weeks ago
- ☆12Jan 10, 2023Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- Amons-based quantum machine learning for quantum chemistry☆25Nov 4, 2025Updated 4 months ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆16Jul 3, 2025Updated 8 months ago
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 11 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Deep learning meets molecular dynamics.☆186May 3, 2019Updated 6 years ago
- tmQM dataset files☆69Mar 17, 2025Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- Platforms to predict reactivity for substitution reactions.☆21May 8, 2021Updated 4 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- ☆39Jul 20, 2019Updated 6 years ago
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- cgroups for terminals☆13Sep 3, 2024Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- A Python library for building atomic neural networks☆124Mar 6, 2026Updated 2 weeks ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 3 months ago
- Python API for the extended tight binding program package☆124Sep 3, 2024Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆53Feb 1, 2024Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 6 years ago
- Tracking citations of atomistic simulation engines☆27Updated this week
- Code repo for optimizing distributions of molecules.☆130Apr 9, 2019Updated 6 years ago
- Deep Tensor Neural Network☆78Jul 11, 2017Updated 8 years ago
- Implementation of a machine learned density functional☆36Jun 17, 2024Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Training neural network potentials☆467Updated this week