lab-cosmo / pet-madLinks
A universal interatomic potential for advanced materials modeling
☆73Updated last week
Alternatives and similar repositories for pet-mad
Users that are interested in pet-mad are comparing it to the libraries listed below
Sorting:
- train and use graph-based ML models of potential energy surfaces☆112Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 3 weeks ago
- ☆30Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated 2 weeks ago
- A foundational potential energy dataset for materials☆45Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆129Updated this week
- scalable molecular simulation☆137Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆49Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- ⚛ download and manipulate atomistic datasets☆47Updated last month
- ☆106Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 2 weeks ago
- Object-oriented refactoring of the YARP package☆21Updated this week
- MACE-OFF23 models☆53Updated 9 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week
- A text-guided diffusion model for crystal structure generation☆66Updated 5 months ago
- MACE_Osaka24 models☆21Updated 10 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated this week
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- ☆29Updated this week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆56Updated last month
- Atomistic machine learning models you can use everywhere for everything☆28Updated last week
- MLP training for molecular systems☆54Updated last week
- Computing representations for atomistic machine learning☆74Updated last week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆36Updated this week
- ☆62Updated last week
- Official implementation of DeepDFT model☆85Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago