Frost-group / LeadCopperApatite

Related projects ⓘ

Alternatives and complementary repositories for LeadCopperApatite

• lamalab-org / matextract-book
  ☆24Updated this week
• adam-kerrigan / bader-rs
  Multi-Threaded Bader Charge Partitioning
  ☆13Updated 10 months ago
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• fekad / jupyter-jsmol
  This is JSmol viewer widget for Jupyter Notebooks and JupyterLab
  ☆32Updated last year
• polyluxus / runMultiwfn.bash
  A wrapper for Multiwfn (Linux) written in bash.
  ☆9Updated 5 years ago
• aspuru-guzik-group / funsies
  funsies is a lightweight workflow engine 🔧
  ☆41Updated 3 years ago
• lcmd-epfl / Q-stack
  Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
  ☆15Updated 2 weeks ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• davpoolechem / JuliaChem.jl
  A research-grade quantum chemistry program written in Julia
  ☆63Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• JuliaMolSim / ASE.jl
  Julia Bindings for Atomic Simulation Environment
  ☆34Updated 4 years ago
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆14Updated 6 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆13Updated 2 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆16Updated this week
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆20Updated this week
• teixeirafilipe / vibAnalysis
  Tools for performing vibrational analysis on molecular systems.
  ☆14Updated last year
• geem-lab / overreact
  ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
  ☆50Updated this week
• jjgoings / chem_interp
  use interpretable machine learning to explain chemical reactions
  ☆12Updated 3 years ago
• BattModels / ElectrochemicalKinetics.jl
  Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)
  ☆22Updated last year
• coudertlab / CrystalNets.jl
  A julia package for the manipulation of crystal net representations and topology
  ☆40Updated 2 weeks ago
• arghyadutta / resources
  Links to books, webpages, essays, apps, and other stuff from the internet.
  ☆23Updated last month
• mfherbst / juliacon_dft_workshop
  A mathematical look on density-functional theory and DFTK
  ☆35Updated 3 years ago
• salinisenthil / ConnGO
  Workflow for CONNectivity preserving Geometry Optimization
  ☆11Updated 3 years ago
• chemfiles / cfiles
  Analysing trajectories with chemfiles
  ☆12Updated last year
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆14Updated last month
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆10Updated 3 years ago
• mfherbst / julia-for-materials
  Material of the seminar "Julia for Materials Modelling"
  ☆30Updated last year
• Leticia-maria / QuantumFoca.jl
  A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)
  ☆45Updated last year
• stefabat / MolecularIntegrals
  A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
  ☆9Updated 3 years ago