tummfm / Fused-EXP-DFT-MLPLinks
☆10Updated 5 months ago
Alternatives and similar repositories for Fused-EXP-DFT-MLP
Users that are interested in Fused-EXP-DFT-MLP are comparing it to the libraries listed below
Sorting:
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 8 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated 11 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- Official implementation of DeepDFT model☆80Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆46Updated 3 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- ☆27Updated last month
- ☆21Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- add the influence of external field to REANN model☆24Updated 9 months ago
- python workflow toolkit☆40Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last month
- ☆83Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- MACE_Osaka24 models☆15Updated 7 months ago
- ☆34Updated 9 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆39Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 3 weeks ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 10 months ago
- Compute neighbor lists for atomistic systems☆54Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- ☆23Updated last year
- ⚛ download and manipulate atomistic datasets☆46Updated 7 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago