JuliaMolSim / ASE.jlLinks
Julia Bindings for Atomic Simulation Environment
☆38Updated 5 years ago
Alternatives and similar repositories for ASE.jl
Users that are interested in ASE.jl are comparing it to the libraries listed below
Sorting:
- Material of the seminar "Julia for Materials Modelling"☆30Updated 2 years ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆67Updated 3 weeks ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Updated 2 weeks ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆69Updated last month
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 9 months ago
- ☆15Updated 2 years ago
- Extended XYZ read/write support for Julia☆17Updated last year
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Updated 5 years ago
- A mathematical look on density-functional theory and DFTK☆34Updated 4 years ago
- A julia package for the manipulation of crystal net representations and topology☆52Updated last week
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Updated 4 years ago
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆33Updated last week
- ☆17Updated 4 months ago
- Fast, hackable molecular integrals☆13Updated 2 weeks ago
- Draft for my book about implementing density functional theory☆20Updated 10 months ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 6 years ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Updated 7 months ago
- Libint2 interface to Julia☆14Updated 5 years ago
- Tools for geometric learning☆11Updated 4 months ago
- Parameterisation of Equivariant Properties of Particle Systems☆66Updated last year
- Standard input/output package for AtomsBase-compatible structures☆22Updated 2 months ago
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Updated this week
- ☆40Updated 2 weeks ago
- Julia Library for Interatomic Potentials☆87Updated 9 months ago
- Julia library to visualize molecules and other chemical structures☆21Updated 6 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Updated last week
- Ab initio electronic structure beyond density function theory☆29Updated this week
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago