MATLAB Code to Simulate Basic XRD Patterns
☆17Dec 24, 2019Updated 6 years ago
Alternatives and similar repositories for xrd-simulate
Users that are interested in xrd-simulate are comparing it to the libraries listed below
Sorting:
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆14Nov 3, 2021Updated 4 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories☆13Mar 4, 2021Updated 4 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- graph neural networks for grain growth simulations☆18Feb 9, 2025Updated last year
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆18Nov 21, 2019Updated 6 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 5 years ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆18Feb 19, 2016Updated 10 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆20Jan 29, 2026Updated last month
- Pythonによるフェーズフィールド法入門 -基礎理論からデータ同化の実装まで- （丸善出版株式会社）に掲載のサンプルプログラムです。☆28Nov 24, 2023Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated last month
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- Tools for simulating x-ray diffraction. Detailed documentation is found at the below link.☆36Feb 9, 2026Updated 3 weeks ago
- python workflow for GW-BSE calculation☆31Jun 16, 2023Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- ☆31Jul 26, 2020Updated 5 years ago
- A collection of examples for running different types of VASP calculations.☆32Oct 30, 2016Updated 9 years ago
- A Python interface to the electron microscopy simulation program QSTEM☆64Oct 26, 2020Updated 5 years ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Python library to compute different properties of tight binding models☆34Aug 31, 2021Updated 4 years ago
- ☆15Jun 13, 2023Updated 2 years ago
- Python calculator for the Wigner D matrices, Clebsch-Gordan coefficients, hydrogen atoms, and irreducible representations of the Lorentz …☆11Mar 22, 2023Updated 2 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- How-to for working with COMSOL for Crystal Plasticity☆10Aug 10, 2020Updated 5 years ago
- Electron Density Plotter☆39Feb 6, 2025Updated last year
- Python code for solving the tight-binding mean field Hubbard hamiltonian☆13Jun 4, 2023Updated 2 years ago
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- This package contains a few programs to study band topology based on the Wannier tight-binding model.☆11May 30, 2021Updated 4 years ago
- PySCF website and documentation☆38Feb 4, 2026Updated 3 weeks ago