ArjunaCluster / ArjunaUsers
Arjuna Public Documentation for Users
☆14Updated last year
Alternatives and similar repositories for ArjunaUsers
Users that are interested in ArjunaUsers are comparing it to the libraries listed below
Sorting:
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆63Updated this week
- ☆12Updated last year
- Julia package towards classical molecular modeling of nanoporous materials☆53Updated 10 months ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆56Updated this week
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 5 months ago
- Standard input/output package for AtomsBase-compatible structures☆20Updated 5 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated last month
- ☆38Updated this week
- Julia Library for Interatomic Potentials☆85Updated last month
- Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)☆22Updated last year
- A Julian abstract interface for atomic structures.☆88Updated 3 months ago
- ☆16Updated 5 months ago
- Plane wave density functional theory using Julia programming language☆118Updated last month
- A julia package for the manipulation of crystal net representations and topology☆44Updated 3 weeks ago
- Material of the seminar "Julia for Materials Modelling"☆29Updated last year
- PySCF with auto-differentiation☆79Updated this week
- Package to handle integrals over Gaussian-type atomic orbitals.☆29Updated 2 months ago
- A Julia wrapper for the spglib C-API☆24Updated 2 months ago
- Julia Bindings for Atomic Simulation Environment☆37Updated 4 years ago
- Julia library to visualize molecules and other chemical structures☆20Updated 5 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆16Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 6 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 7 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆90Updated this week
- A mathematical look on density-functional theory and DFTK☆34Updated 3 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated last month
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 9 months ago
- Fermi quantum chemistry program☆150Updated 4 months ago