CSML-IIT-UCL / frankenLinks
ML potentials via transfer learning
☆20Updated 2 months ago
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 last month
- ☆29Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- ☆20Updated last year
- ☆14Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Phonons from ML force fields☆23Updated 4 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 7 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆16Updated 3 months ago
- Active Learning for Machine Learning Potentials☆59Updated 3 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- Deep Potential Evolution Accelerator☆18Updated last month
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated 2 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- Alchemical machine learning interatomic potentials☆31Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- MACE_Osaka24 models☆21Updated 10 months ago
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 8 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆35Updated last week
- Metadynamics code on the G-space.☆14Updated 3 years ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago