i-pi / tutorials-schools

Related projects ⓘ

Alternatives and complementary repositories for tutorials-schools

• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆15Updated 3 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆30Updated last month
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆18Updated this week
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆18Updated last year
• initqp / somd
  Molecular dynamics package designed for the SIESTA DFT code.
  ☆12Updated this week
• ajjackson / mctools
  Quick tools for materials chemistry
  ☆14Updated 5 months ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆18Updated last year
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆17Updated 4 years ago
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆12Updated 9 months ago
• DefAP / defap
  DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …
  ☆20Updated 7 months ago
• Sassafrass6 / XtraCrysPy
  A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.
  ☆18Updated 3 weeks ago
• bjmorgan / py-sc-fermi
  py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…
  ☆25Updated 9 months ago
• chkunkel / projection_viewer
  An interactive viewer
  ☆13Updated 4 years ago
• JaGeo / IR
  Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
  ☆25Updated 3 years ago
• gabkrenzer / vaspMD
  A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…
  ☆18Updated last year
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆19Updated 6 years ago
• BingqingCheng / MLP-highP-H
  ☆17Updated 3 years ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆14Updated 5 years ago
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆16Updated last month
• hello-arun / tutorials
  Tutorials of codes such as VASP, Quantum Espresso and Lammps
  ☆12Updated last week
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 4 years ago
• flokno / tools.tdep
  ☆14Updated this week
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• lanl / LAVA
  Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …
  ☆14Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆28Updated 11 months ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆29Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 9 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆41Updated this week