CSML-IIT-UCL / frankenLinks
ML potentials via transfer learning
☆19Updated 3 weeks 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☆18Updated 2 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 2 months ago
- ☆13Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- ☆25Updated 2 weeks ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 10 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- ☆19Updated 10 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- Phonons from ML force fields☆23Updated 2 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…☆46Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated last week
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆33Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆38Updated 3 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated 3 weeks ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆80Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- ☆12Updated 10 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago