fuzhanrahmanian / MADAP

Related projects ⓘ

Alternatives and complementary repositories for MADAP

• CJBartel / predict-gibbs-energies
  ☆20Updated 4 years ago
• hackingmaterials / materials-coord
  MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms
  ☆17Updated last year
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆51Updated last year
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆35Updated last year
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆15Updated 6 months ago
• materialsproject / pymatgen-io-validation
  Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…
  ☆12Updated this week
• GEMDAT-repos / GEMDAT
  Python toolkit for molecular dynamics analysis
  ☆24Updated this week
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆15Updated last month
• JaGeo / TutorialAtomate2Forcefields
  Tutorial to learn basic features of atomate2
  ☆12Updated 2 months ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆17Updated 4 months ago
• nakulrampal / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆13Updated last year
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆22Updated 5 months ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆35Updated last month
• rpw199912j / matsci_animation
  materials science related animations
  ☆11Updated 6 months ago
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆60Updated 9 months ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆33Updated 4 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated last year
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆17Updated 4 years ago
• materialsproject / pyrho
  ☆37Updated last week
• rekumar / labgraph
  A graph database tool for experimental data in materials science and chemistry.
  ☆16Updated last year
• zhubonan / airsspy
  Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
  ☆16Updated 5 months ago
• giprayogo / SHRY
  A tool for generating unique ordered structures corresponding to a given disordered structure.
  ☆16Updated 10 months ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆25Updated last year
• ajjackson / mctools
  Quick tools for materials chemistry
  ☆14Updated 5 months ago
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆15Updated last month
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆25Updated 3 years ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• orionarcher / pymatgen-io-openmm
  A Pymatgen IO module for setting up OpenMM simulations.
  ☆11Updated 8 months ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆22Updated last year