Alternatives and similar repositories for neb:

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

• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months 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…
  ☆41Updated last month
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated 4 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆40Updated 2 weeks ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• nlesc-nano / auto-FOX
  A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
  ☆11Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated last year
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated 2 weeks ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆28Updated 3 weeks ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆28Updated 4 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆37Updated this week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated 2 weeks ago
• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 5 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated last month
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated 7 months ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 3 years ago