Alternatives and similar repositories for PhyNEO

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

• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆49Updated last week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆33Updated 6 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated 3 weeks ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆20Updated last month
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 6 months ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 3 weeks ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated last week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• imagdau / aseMolec
  ☆30Updated last month
• cc-ats / mlp_tutorial
  ☆30Updated last year
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆15Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆54Updated last month
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆63Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated 2 weeks ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆18Updated last month
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year