stefanch / sGDMLLinks
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
☆154Updated last month
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☆123Updated 2 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆117Updated this week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆47Updated 3 weeks ago
- A collection of QM data for training potential functions☆178Updated 5 months ago
- A collection of Nerual Network Models for chemistry☆152Updated 3 weeks ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆108Updated 2 weeks ago
- learning coarse-grained force fields☆63Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- train and use graph-based ML models of potential energy surfaces☆101Updated this week
- Official implementation of DeepDFT model☆80Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆110Updated 6 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- AI-enhanced computational chemistry☆100Updated last month
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆66Updated 5 years ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- Python Suite for Advanced General Ensemble Simulations☆90Updated 2 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆175Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated 2 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- scalable molecular simulation☆137Updated last month
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- Molecular structure optimizer☆124Updated 2 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆59Updated 5 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆71Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago