Alternatives and similar repositories for MLinQCbook22

Users that are interested in MLinQCbook22 are comparing it to the libraries listed below

• X1X1010 / XequiNet

  View on GitHub
  eXtended Equivairant Graph Neural Network
  ☆14Jul 23, 2025Updated 6 months ago
• samuelymei / freeenergy

  View on GitHub
  ☆45Jan 16, 2026Updated 3 weeks ago
• keithgroup / mbGDML

  View on GitHub
  Create, use, and analyze machine learning potentials within the many-body expansion framework.
  ☆10Sep 4, 2025Updated 5 months ago
• igor-1982 / rest_tensors

  View on GitHub
  ☆10Sep 27, 2024Updated last year
• smutao / LModeA-nano

  View on GitHub
  calculate chemical bond strength in solids, surfaces and molecules
  ☆24Sep 6, 2025Updated 5 months ago
• fonsecag / FFAST

  View on GitHub
  ☆12Updated this week
• supernova4869 / s_mmpbsa

  View on GitHub
  Supernova's MM-PBSA binding free energy calculation tool.
  ☆11Jan 28, 2026Updated 2 weeks ago
• shivupa / QMMM_study_group

  View on GitHub
  QM/MM Study Group
  ☆15Jan 22, 2019Updated 7 years ago
• tatsushi-ikeda / pyheom

  View on GitHub
  PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory
  ☆16Jan 31, 2023Updated 3 years ago
• theochem / fanpy

  View on GitHub
  Projectively-optimized geminal and "fancyCI" wavefunctions
  ☆17Aug 18, 2022Updated 3 years ago
• sunqm / pbchf

  View on GitHub
  An example to implement PBC SCF
  ☆14Jul 10, 2018Updated 7 years ago
• JunboLu / CP2K_kit

  View on GitHub
  ☆15Nov 13, 2022Updated 3 years ago
• piecuch-group / cct3

  View on GitHub
  CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…
  ☆13Oct 25, 2023Updated 2 years ago
• stefanbringuier / ORB-LAMMPS-PATCH

  View on GitHub
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆15Apr 1, 2025Updated 10 months ago
• rquintero-88 / eomccgen

  View on GitHub
  Automatic equation of motion coupled cluster generator
  ☆17Jul 29, 2023Updated 2 years ago
• simongravelle / DOS-VACF-LAMMPS

  View on GitHub
  Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
  ☆19Aug 19, 2024Updated last year
• LonxunQuantum / PWMLFF

  View on GitHub
  ☆17May 12, 2025Updated 9 months ago
• dibondar / QuantumClassicalDynamics

  View on GitHub
  Codes for learning how to numerically simulate quantum and classical mechanics
  ☆17Apr 2, 2025Updated 10 months ago
• zihaoxu98 / NJU_ThesisDefenseBeamerTemplate

  View on GitHub
  ☆15Jun 3, 2019Updated 6 years ago
• theochem / PyCI

  View on GitHub
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆23Jan 5, 2026Updated last month
• deepmodeling / tutorials

  View on GitHub
  Tutorials for DeepModeling projects.
  ☆16Apr 3, 2025Updated 10 months ago
• hungpham2017 / pDMET

  View on GitHub
  Density matrix embedding theory for periodic systems
  ☆18Dec 3, 2021Updated 4 years ago
• yuxiangwang321 / DensityCalculator

  View on GitHub
  A TCL code for the calculation of mass/number density of a system.
  ☆19Jun 21, 2024Updated last year
• mme-ucl / CmuMD

  View on GitHub
  CmuMD implementation for PLUMED2
  ☆22Aug 4, 2023Updated 2 years ago
• nominhanggai / szaboqc

  View on GitHub
  《现代量子化学》汉化版
  ☆170Updated this week
• issp-center-dev / abICS

  View on GitHub
  ab-Initio Configuration Sampling tool kit (abICS)
  ☆18Dec 13, 2025Updated 2 months ago
• zhangylch / REANN

  View on GitHub
  ☆64Dec 9, 2024Updated last year
• quan-tum / CDFCI

  View on GitHub
  C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.
  ☆18Oct 5, 2019Updated 6 years ago
• PiscesXP / MakeItxiaGreatAgain

  View on GitHub
  NJU-IT侠社团网站系统，包括预约和后台等等...
  ☆16May 11, 2022Updated 3 years ago
• materialyzeai / nano266

  View on GitHub
  Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
  ☆22Nov 13, 2024Updated last year
• zhangylch / EANN

  View on GitHub
  ☆21Nov 29, 2021Updated 4 years ago
• TREX-CoE / qmcchem2

  View on GitHub
  QMC=Chem version 2
  ☆20Dec 30, 2025Updated last month
• cp2k / cp2k-output-tools

  View on GitHub
  Python tools to handle CP2K output files
  ☆46Updated this week
• sbanik2 / CEGANN

  View on GitHub
  Crystal Edge Graph Attention Neural Network
  ☆23Jun 17, 2024Updated last year
• materialyzeai / veidt

  View on GitHub
  Veidt is a deep learning library for materials science.
  ☆18May 5, 2020Updated 5 years ago
• qiskit-community / qiskit-nature-pyscf

  View on GitHub
  Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/
  ☆22Aug 12, 2025Updated 6 months ago
• HQSquantumsimulations / ActiveSpaceFinder

  View on GitHub
  ☆33Jan 8, 2025Updated last year
• chenggroup / chenggroup.github.io

  View on GitHub
  XMU Chenglab Wiki
  ☆97Jul 7, 2025Updated 7 months ago
• QChASM / AaronTools.py

  View on GitHub
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆55Feb 5, 2026Updated last week