Alternatives and similar repositories for MLinQCbook22

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

• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated last week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated this week
• zhangylch / REANN
  ☆59Updated 7 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆30Updated 3 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated last year
• zhangylch / EANN
  ☆19Updated 3 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 2 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆47Updated this week
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated this week
• snurr-group / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆17Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated last month
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated last month
• lanl / NEXMD
  ☆30Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 4 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆34Updated 4 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last month
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated last month
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆99Updated this week
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 8 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆80Updated this week
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆43Updated 7 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated 2 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆37Updated last month
• JunboLu / CP2K_kit
  ☆15Updated 2 years ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆63Updated last year
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• 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