CSML-IIT-UCL / frankenLinks
ML potentials via transfer learning
☆23Updated this week
Alternatives and similar repositories for franken
Users that are interested in franken are comparing it to the libraries listed below
Sorting:
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated 2 months ago
- ☆24Updated last year
- ☆33Updated last week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- ☆17Updated 4 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆37Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- ☆15Updated 2 months ago
- Phonons from ML force fields☆23Updated 5 months ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆31Updated last week
- A RL framework for Crystal Structure Generation using GRPO☆36Updated this week
- MACE_Osaka24 models☆23Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆65Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated last week
- ☆13Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆22Updated this week
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Deep Potential Evolution Accelerator☆20Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- A foundational potential energy dataset for materials☆49Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated last year