m3g / ComplexMixtures.jlLinks
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
☆22Updated last week
Alternatives and similar repositories for ComplexMixtures.jl
Users that are interested in ComplexMixtures.jl are comparing it to the libraries listed below
Sorting:
- A set of tools for analyzing molecular dynamics simulations☆12Updated this week
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 9 months ago
- Extended XYZ read/write support for Julia☆17Updated last year
- A julia package for the manipulation of crystal net representations and topology☆52Updated last week
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- Interface package for featurizing atomic structures☆42Updated 2 years ago
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- Standard input/output package for AtomsBase-compatible structures☆22Updated 2 months ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Updated 5 years ago
- A research-grade quantum chemistry program written in Julia☆67Updated 4 years ago
- Julia library to visualize molecules and other chemical structures☆21Updated 6 months ago
- ☆40Updated 2 weeks ago
- Material of the seminar "Julia for Materials Modelling"☆30Updated 2 years ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Updated 10 months ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆67Updated 3 weeks ago
- ☆10Updated 2 years ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Updated 4 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆69Updated last month
- Fast, hackable molecular integrals☆13Updated 3 weeks ago
- Auto-differentiated descriptors using Enzyme☆12Updated 10 months ago
- Library that handles atom structures as XYZ files and properties derived from it.☆18Updated 6 months ago
- ☆15Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Updated last year
- Tools for geometric learning☆11Updated 4 months ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)☆23Updated 2 years ago
- Registry for Molecular Simulation Packages☆11Updated 3 years ago
- Julia bindings to chemfiles☆42Updated 5 months ago
- ☆17Updated 4 months ago