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
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆36Updated 8 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last week
• z-gong / mstk
  Molecular simulation toolkit
  ☆19Updated 4 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 3 months ago
• MDAnalysis / transport-analysis
  A Python package to compute and analyze transport properties.
  ☆16Updated 5 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆23Updated 3 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated last week
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 4 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆29Updated 5 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆113Updated last week
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆25Updated 5 years ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆40Updated 5 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆50Updated 2 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 8 months ago
• ByteDance-Seed / bamboo_mixer
  ☆28Updated 2 weeks ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆41Updated last month
• cc-ats / mlp_tutorial
  ☆31Updated 2 years ago
• selimsami / qforce
  ☆61Updated 6 months ago
• imagdau / aseMolec
  ☆32Updated 3 months ago