Alternatives and similar repositories for DeePTB:

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

• Xiaoxun-Gong / DeepH-E3
  ☆85Updated last year
• mzjb / xDeepH
  Extended DeepH (xDeepH) method for magnetic materials.
  ☆35Updated last year
• deepmodeling / CrystalFormer
  Space Group Informed Transformer for Crystalline Materials Generation
  ☆61Updated 6 months ago
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆24Updated 3 months ago
• QuantumLab-ZY / HamEPC
  A machine learning workflow for calculating the electron-phonon coupling (EPC)
  ☆23Updated 4 months ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆73Updated 2 weeks ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆21Updated 2 years ago
• Xiaoxun-Gong / HPRO
  HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
  ☆17Updated 2 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆75Updated 2 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated this week
• marcobn / QETutorials
  Tutorials for Quantum Espresso
  ☆18Updated 2 years ago
• QijingZheng / VaspPoscarMayavi
  Use 3D visualization software Mayavi to visualize VASP POSCAR file.
  ☆29Updated last year
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆18Updated 3 years ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆84Updated 5 months ago
• hungpham2017 / pyWannier90
  A Wannier90 python interface for VASP and PySCF
  ☆36Updated last year
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 4 years ago
• eminamitani / thermal_conductivity_code
  Allen-Feldman thermal conductivity compatible to GULP implementation
  ☆18Updated this week
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆27Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆64Updated this week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆25Updated 2 months ago
• zhangylch / REANN
  ☆56Updated 2 months ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆60Updated last year
• BingqingCheng / cace
  ☆58Updated this week
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆21Updated 6 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆31Updated 3 weeks ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆60Updated 11 months ago
• MaterSim / vasprun
  quick analysis of vasp calculation
  ☆35Updated 8 months ago
• marcobn / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)
  ☆38Updated this week
• sozykinsa / GUI4dft
  GUI4dft - first free SIESTA oriented GUI
  ☆23Updated last week
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆32Updated last year