atomisticnet / MLP-beginners-guide
Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
☆28Updated 3 years ago
Alternatives and similar repositories for MLP-beginners-guide:
Users that are interested in MLP-beginners-guide are comparing it to the libraries listed below
- Code for automated fitting of machine learned interatomic potentials.☆71Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆51Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆34Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- MLP training for molecular systems☆46Updated this week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆26Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 2 weeks ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- ☆24Updated 11 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 9 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 10 months ago
- zeo++ fork of the LSMO☆11Updated 2 years ago
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- ☆26Updated 3 years ago
- Heat capacity predictor for porous materials☆13Updated 9 months ago
- ☆42Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week
- ☆29Updated 2 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- ☆66Updated last year