m3g / MolSimToolkit.jlLinks
A set of tools for analyzing molecular dynamics simulations
☆12Updated last week
Alternatives and similar repositories for MolSimToolkit.jl
Users that are interested in MolSimToolkit.jl are comparing it to the libraries listed below
Sorting:
- Extended XYZ read/write support for Julia☆17Updated last year
- Standard input/output package for AtomsBase-compatible structures☆22Updated 2 months ago
- Julia library to visualize molecules and other chemical structures☆21Updated 6 months ago
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆22Updated last week
- ☆40Updated 2 weeks ago
- Library that handles atom structures as XYZ files and properties derived from it.☆18Updated 6 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 9 months ago
- Libint2 interface to Julia☆14Updated 5 years ago
- A Julian abstract interface for atomistic calculators.☆16Updated last year
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Updated 5 years ago
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- Contains methods and types for a variety of interatomic potentials.☆30Updated 9 months ago
- Interface package for featurizing atomic structures☆42Updated 2 years ago
- ☆13Updated 6 months ago
- Registry for Molecular Simulation Packages☆11Updated 3 years ago
- An interface for generating simple crystal structures for molecular dynamics simulations.☆17Updated 5 months ago
- Julia bindings to chemfiles☆42Updated 5 months ago
- Julia bindings to the libxc library for exchange-correlation functionals☆24Updated this week
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Updated 4 years ago
- A Julian toolkit for solid-state chemical theory.☆32Updated 3 months ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆67Updated 3 weeks ago
- Tools for geometric learning☆11Updated 4 months ago
- A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)☆44Updated 2 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 2 weeks ago
- working with crystal structures☆21Updated last year
- Fast, hackable molecular integrals☆13Updated 3 weeks ago
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Updated last week
- chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search☆21Updated last year