NominHanggai / szaboqc

Related projects ⓘ

Alternatives and complementary repositories for szaboqc

• yangjunjie0320 / hf-tutorial
  ☆32Updated last year
• Warlocat / A-Not-So-Short-Guide-for-LinJun-Group
  浙江大学王林军课题组入门指南
  ☆65Updated 4 years ago
• Walter-Feng / Hartree-Fock-in-CPP
  Hartree-Fock code written in full C++ standard
  ☆25Updated 6 months ago
• hebrewsnabla / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆82Updated 2 years ago
• chenggroup / chenggroup.github.io
  XMU Chenglab Wiki
  ☆76Updated this week
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆98Updated 6 months ago
• chinder753 / computational_chemistry_guidance
  收集了一些计算化学相关的推荐资料。
  ☆11Updated last week
• Angel-Jia / VASP-script
  ☆111Updated 5 years ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆59Updated 8 months ago
• pipidog / ONCVPSP
  Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
  ☆69Updated 4 years ago
• Chengcheng-Xiao / VASP_OPT_AXIS
  Fix lattice component(s) during relaxation in VASP
  ☆105Updated 2 years ago
• QijingZheng / pyband
  band plot using python matplotlib
  ☆155Updated 3 weeks ago
• raman-sc / VASP
  Python program to evaluate off-resonance Raman activity using VASP code as the backend.
  ☆162Updated 8 years ago
• QijingZheng / VaspBandUnfolding
  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
  ☆214Updated last month
• Chengcheng-Xiao / VASP2WAN90_v2_fix
  An updated version of the VASP2WANNIER90v2 interface
  ☆88Updated last year
• RimoAccelerator / KST48
  ☆17Updated last week
• chenggroup / new-comer-tutorial
  新生入学培训资料
  ☆17Updated 2 years ago
• zjwang11 / IRVSP
  IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…
  ☆106Updated 2 years ago
• tamaswells / VASPKIT_manual
  VASPKIT_manual markdown source!
  ☆78Updated 5 years ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆84Updated 2 months ago
• BigBroSci-LVTHW / LVTHW
  ☆49Updated last year
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆63Updated last week
• QuantumLab-ZY / HamEPC
  A machine learning workflow for calculating the electron-phonon coupling (EPC)
  ☆15Updated last month
• abacusmodeling / abacus-develop
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.
  ☆156Updated 2 weeks ago
• MCresearch / Candela
  Collection of ANalysis DEsigned for Large-scale Atomic simulations
  ☆11Updated 2 months ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆114Updated 2 weeks ago
• liyuanhe211 / Energy_Diagram_Plotter_CDXML
  A tool to create pixel-accurate energy diagrams as ChemDraw object
  ☆56Updated last year
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆139Updated 2 weeks ago
• tamaswells / VASP_script
  Useful scripts for VASP
  ☆182Updated 2 years ago
• orest-d / p4vasp
  p4vasp, the VASP Visualization Tool
  ☆138Updated 2 years ago