stefanch / sGDMLLinks
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
☆155Updated 3 months ago
Alternatives and similar repositories for sGDML
Users that are interested in sGDML are comparing it to the libraries listed below
Sorting:
- Build neural networks for machine learning force fields with JAX☆125Updated 4 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆66Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆123Updated last week
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 11 months ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆113Updated 8 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- A collection of Nerual Network Models for chemistry☆162Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆180Updated 3 weeks ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 2 weeks ago
- A collection of QM data for training potential functions☆183Updated 7 months ago
- Converts an xyz file to an RDKit mol object☆277Updated 8 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆60Updated 7 months ago
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 4 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆75Updated 4 years ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- Molecular structure optimizer☆125Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆70Updated 6 years ago
- train and use graph-based ML models of potential energy surfaces☆106Updated last week
- Deep learning meets molecular dynamics.☆185Updated 6 years ago
- Python Suite for Advanced General Ensemble Simulations☆92Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆132Updated this week
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated this week
- High-performance operations for neural network potentials☆93Updated 7 months ago