Alternatives and similar repositories for XequiNet

Users that are interested in XequiNet are comparing it to the libraries listed below

• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• zhangylch / EANN
  ☆19Updated 3 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• dralgroup / MLinQCbook22
  ☆27Updated 3 years ago
• Parity-LRX / Parity
  Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor
  ☆16Updated 9 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆23Updated last year
• Shen-Group / E2GNN
  ☆20Updated 11 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆40Updated 3 weeks ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆20Updated this week
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 5 years ago
• ChengUCB / les
  ☆27Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• CSML-IIT-UCL / franken
  ML potentials via transfer learning
  ☆20Updated 2 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated 2 weeks ago
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆19Updated 10 months ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆35Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated 3 weeks ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆44Updated last week
• lanl / NEXMD
  ☆32Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆62Updated last week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆37Updated last week
• cc-ats / mlp_tutorial
  ☆30Updated last year
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• JunboLu / CP2K_kit
  ☆15Updated 2 years ago
• andy90 / SCFNN
  ☆15Updated 3 years ago
• imagdau / aseMolec
  ☆30Updated 3 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated 2 months ago