BIG-MAP / graph2matLinks
graph2mat: Graph to matrix conversion
☆12Updated last week
Alternatives and similar repositories for graph2mat
Users that are interested in graph2mat are comparing it to the libraries listed below
Sorting:
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆25Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- python workflow toolkit☆39Updated 3 months ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- ☆77Updated 3 weeks ago
- ☆16Updated last week
- ☆21Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- ☆29Updated 4 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 7 months ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated 2 weeks ago
- MACE_Osaka24 models☆14Updated 5 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- add the influence of external field to REANN model☆24Updated 8 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆18Updated 6 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- ☆84Updated 6 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- ☆10Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated last week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆18Updated last year