zhangylch / FIREANN
add the influence of external field to REANN model
☆23Updated 7 months ago
Alternatives and similar repositories for FIREANN
Users that are interested in FIREANN are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- ☆25Updated last year
- ☆19Updated 3 years ago
- ☆58Updated 5 months ago
- Deep Potential Evolution Accelerator☆17Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆47Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- Generating Deep Potential with Python☆66Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆28Updated 2 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆26Updated last month
- DeePMD-kit plugin for various graph neural network models☆43Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 2 weeks ago
- ☆75Updated this week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- ☆43Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- Metadynamics code on the G-space.☆14Updated 3 years ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- 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
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 7 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago