Alternatives and similar repositories for enso

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

• 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…
  ☆43Updated 4 months ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆20Updated last week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated last month
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• polyluxus / tools-for-g09.bash
  Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
  ☆15Updated 6 years ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆53Updated last year
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆26Updated 3 months ago
• patonlab / FullMonte
  Automated Monte Carlo Conformational Searching with Python
  ☆17Updated 4 years ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆82Updated 2 weeks ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year
• tblite / tblite
  Light-weight tight-binding framework
  ☆145Updated last month
• grimme-lab / xtb_docs
  ☆35Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 8 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆51Updated this week
• TUHH-TVT / openCOSMO-RS_py
  ☆73Updated last month
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆29Updated 4 years ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆25Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• chauncey-garrett / gaussian-tools
  Useful tools written for Gaussian (an electronic structure program for computational chemistry)
  ☆30Updated 8 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆122Updated 2 years ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆65Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated last month
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆73Updated this week
• eutactic / rxnlvl
  A simple python package for drawing attractive chemical reaction energy level diagrams
  ☆28Updated 5 years ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆115Updated 3 weeks ago
• aoterodelaroza / postg
  Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.
  ☆21Updated last month
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆43Updated last year