imagdau / aseMolecLinks
☆32Updated last week
Alternatives and similar repositories for aseMolec
Users that are interested in aseMolec are comparing it to the libraries listed below
Sorting:
- ☆118Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆52Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆121Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- ☆42Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated last week
- Active Learning for Machine Learning Potentials☆63Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆89Updated 2 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated this week
- MACE-OFF23 models☆59Updated last year
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- Official implementation of DeepDFT model☆87Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 3 weeks ago
- A foundational potential energy dataset for materials☆51Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆60Updated 3 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 3 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated this week
- Universal interatomic potentials for advanced materials modeling☆128Updated this week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆31Updated 5 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Updated 11 months ago
- MACE_Osaka24 models☆25Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks ago