ArjunaCluster / ArjunaUsers
Arjuna Public Documentation for Users
☆14Updated last year
Related projects: ⓘ
- ☆11Updated 11 months ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆45Updated this week
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆57Updated 3 weeks ago
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 2 weeks ago
- Julia package towards classical molecular modeling of nanoporous materials☆50Updated 2 months ago
- A research-grade quantum chemistry program written in Julia☆63Updated 3 years ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆20Updated last week
- Julia Library for Interatomic Potentials☆83Updated last week
- ☆12Updated 3 months ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆28Updated 3 months ago
- ☆33Updated 2 weeks ago
- Material of the seminar "Julia for Materials Modelling"☆30Updated last year
- The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms☆72Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆11Updated last month
- Plane wave density functional theory using Julia programming language☆112Updated this week
- A Julian abstract interface for atomic structures.☆82Updated last week
- Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)☆21Updated last year
- Fermi quantum chemistry program☆135Updated 5 months ago
- A julia package for the manipulation of crystal net representations and topology☆41Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆9Updated 6 months ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆13Updated 2 weeks ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆106Updated 2 years ago
- Standard input/output package for AtomsBase-compatible structures☆17Updated last month
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆81Updated 3 weeks ago
- Julia library to visualize molecules and other chemical structures☆20Updated 8 months ago
- A playground for Wannier functions☆26Updated last week
- Julia Bindings for Atomic Simulation Environment☆34Updated 3 years ago
- Atomic graph models for molecules and crystals in Julia☆62Updated last year
- On-the-fly generator of space-group irreducible representations☆44Updated 3 weeks ago
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 3 years ago