Alternatives and similar repositories for molsturm

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

• pernalk / GAMMCOR
  gammcor code
  ☆11Updated 4 months ago
• geem-lab / orcinus
  🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package
  ☆8Updated 3 years ago
• jeanwsr / pyAutoMR
  Automatic MR based on PySCF
  ☆13Updated 2 weeks ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆18Updated this week
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• stefabat / MolecularIntegrals
  A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
  ☆10Updated 3 years ago
• pyscf / properties
  Molecular and crystal electromagnetic properties
  ☆19Updated last month
• pfloos / QuAcK
  QuAcK: a software for emerging quantum electronic structure methods
  ☆25Updated 2 weeks ago
• qchemsoftware / teaching
  Quantum Chemistry Teaching Labs and Exercises
  ☆10Updated 2 years ago
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆18Updated last month
• felipelewyee / PyNOF
  ☆14Updated 2 weeks ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆15Updated this week
• ZhaoYilin / moha
  MOHA: MOlecular HAmiltonian
  ☆15Updated last year
• pyscf / dmrgscf
  DMRG and DMRGSCF
  ☆11Updated last year
• eriksen-lab / decodense
  decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations
  ☆11Updated 7 months ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆21Updated last month
• BoothGroup / dyson
  Dyson equation solvers for Green's function methods
  ☆10Updated last week
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• jeanwsr / pyNOF
  Natural-orbital Functional based on PySCF
  ☆10Updated 9 months ago
• patonlab / pyDFTD3
  Python version of Grimme's D3-dispersion correction for Gaussian input/output
  ☆17Updated 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆20Updated 2 weeks ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 5 years ago
• digital-chemistry-laboratory / libdlfind
  libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
  ☆17Updated last year
• ebylaska / PWDFT
  Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
  ☆15Updated last week
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago
• theochem / fanpy
  Projectively-optimized geminal and "fancyCI" wavefunctions
  ☆17Updated 2 years ago
• SinaMostafanejad / OpenRDM
  An open-source library for reduced-density matrix-based analysis and computation
  ☆20Updated 2 years ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 4 months ago