atomisticnet / MLP-beginners-guide
Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
☆28Updated 4 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
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- MLP training for molecular systems☆46Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆35Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- ☆43Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Object-oriented refactoring of the YARP package☆12Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆25Updated last year
- Chemical intuition for surface science in a package.☆26Updated 2 weeks ago
- ☆10Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- An ecosystem for digital reticular chemistry☆48Updated 7 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆80Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Mirror of http://zeoplusplus.org/☆9Updated 7 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- add the influence of external field to REANN model☆23Updated 7 months ago
- ☆67Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- zeo++ fork of the LSMO☆14Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- ☆53Updated 4 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆42Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆28Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆47Updated this week