mfherbst / julia-for-materialsLinks
Material of the seminar "Julia for Materials Modelling"
☆30Updated 2 years ago
Alternatives and similar repositories for julia-for-materials
Users that are interested in julia-for-materials are comparing it to the libraries listed below
Sorting:
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆65Updated this week
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆65Updated this week
- ☆17Updated 2 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 7 months ago
- A julia package for the manipulation of crystal net representations and topology☆50Updated last month
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Updated last month
- ☆14Updated 2 years ago
- Extended XYZ read/write support for Julia☆17Updated last year
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- A mathematical look on density-functional theory and DFTK☆34Updated 4 years ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Updated this week
- Tools for geometric learning☆11Updated 2 months ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Updated 6 months ago
- Draft for my book about implementing density functional theory☆20Updated 8 months ago
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 6 years ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Updated 5 years ago
- Parameterisation of Equivariant Properties of Particle Systems☆66Updated 11 months ago
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆33Updated 3 weeks ago
- Fast, hackable molecular integrals☆12Updated 2 years ago
- Standard input/output package for AtomsBase-compatible structures☆22Updated 2 weeks ago
- Interface package for featurizing atomic structures☆42Updated 2 years ago
- A Julia package for fitting the equation of state of solids, and more☆15Updated 2 months ago
- davidson iterative diagonalizer☆12Updated 4 years ago
- ☆40Updated 2 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated 2 weeks ago
- On-the-fly generator of space-group irreducible representations☆56Updated last week
- Ab initio electronic structure beyond density function theory☆27Updated 3 weeks ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated this week