jla-gardner / graph-pesLinks
train and use graph-based ML models of potential energy surfaces
☆91Updated 3 weeks ago
Alternatives and similar repositories for graph-pes
Users that are interested in graph-pes are comparing it to the libraries listed below
Sorting:
- MACE-OFF23 models☆33Updated 4 months ago
- ☆56Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆81Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆42Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated 2 weeks ago
- MLP training for molecular systems☆47Updated this week
- Algorithms to analyze and predict molecular structures☆18Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆92Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- ☆25Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆40Updated last week
- ☆76Updated 3 weeks ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆101Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- scalable molecular simulation☆136Updated 3 weeks ago
- Official implementation of DeepDFT model☆76Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆109Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 5 months ago
- A text-guided diffusion model for crystal structure generation☆52Updated last week
- ⚛ download and manipulate atomistic datasets☆44Updated 5 months ago
- ☆11Updated 3 months ago
- ☆43Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆74Updated 3 years ago
- tmQM dataset files☆53Updated 2 months ago
- Chemical intuition for surface science in a package.☆34Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated last week
- AI-enhanced computational chemistry☆90Updated last week