X1X1010 / XequiNetLinks
eXtended Equivairant Graph Neural Network
☆14Updated 6 months ago
Alternatives and similar repositories for XequiNet
Users that are interested in XequiNet are comparing it to the libraries listed below
Sorting:
- ☆21Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated this week
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated this week
- ☆42Updated 2 weeks ago
- ML potentials via transfer learning☆24Updated 2 weeks ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- ☆24Updated last year
- ☆33Updated 2 years ago
- ☆28Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated last week
- ☆32Updated 2 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated 3 weeks ago
- Molecular simulation toolkit☆19Updated 4 months ago
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆17Updated last year
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 5 months ago
- ☆45Updated 3 weeks ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Updated 7 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Updated 3 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆42Updated 5 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆28Updated last week
- ☆15Updated 3 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 2 weeks ago