andy90 / SCFNNLinks
☆15Updated 4 years ago
Alternatives and similar repositories for SCFNN
Users that are interested in SCFNN are comparing it to the libraries listed below
Sorting:
- A GUI program for plotting Minimal energy path on potential energy surface.☆41Updated 5 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Updated 3 months ago
- ☆13Updated last year
- ☆42Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated this week
- Active Learning for Machine Learning Potentials☆63Updated this week
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- add the influence of external field to REANN model☆25Updated last year
- ☆24Updated last year
- eXtended Equivairant Graph Neural Network☆14Updated 6 months ago
- ☆21Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated 3 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 2 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Updated last year
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆28Updated 10 months ago
- ☆52Updated 3 years ago
- ☆12Updated 3 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17Updated 3 years ago
- ML potentials via transfer learning☆24Updated last week