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.☆61Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Heat capacity predictor for porous materials☆13Updated 7 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- Metadynamics code on the G-space.☆14Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- ☆63Updated last year
- MLP training for molecular systems☆41Updated last month
- ☆23Updated 9 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆21Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- A... M... L...☆47Updated 2 years ago
- Active Learning for Machine Learning Potentials☆48Updated 8 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 8 months ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆12Updated 6 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated this week
- MACE-OFF23 models☆28Updated 9 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 4 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆16Updated 4 years ago
- ☆26Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆39Updated last week
- ☆28Updated last week