Alternatives and similar repositories for MultirefPredict:

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

• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆13Updated 4 months ago
• piecuch-group / cct3
  CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…
  ☆13Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated last year
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆32Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆45Updated 3 weeks ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated last week
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆41Updated 3 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆48Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆26Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 6 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 11 months ago
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆21Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last week
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆30Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 5 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆33Updated last year
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆35Updated 3 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆33Updated 4 months ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆19Updated last month
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆12Updated this week
• carlosborca / CrystaLattE
  Set of scripts to automate the calculation of crystal lattice energies.
  ☆13Updated 3 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆80Updated this week
• kgururangan / Quantum-Chemistry
  Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…
  ☆16Updated 3 years ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 2 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆32Updated 9 months ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago