ACEsuit / ACEHAL
☆12Updated last year
Alternatives and similar repositories for ACEHAL:
Users that are interested in ACEHAL are comparing it to the libraries listed below
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆55Updated last month
- ☆15Updated 3 months ago
- Tools for geometric learning☆11Updated 6 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 6 months ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆61Updated this week
- Standard input/output package for AtomsBase-compatible structures☆20Updated 3 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆16Updated 4 months ago
- Extended XYZ read/write support for Julia☆15Updated 3 months ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆29Updated this week
- Julia Bindings for Atomic Simulation Environment☆37Updated 4 years ago
- Julia library to visualize molecules and other chemical structures☆20Updated 2 months ago
- ☆38Updated this week
- Material of the seminar "Julia for Materials Modelling"☆30Updated last year
- Draft for my book about implementing density functional theory☆18Updated last month
- A julia package for the manipulation of crystal net representations and topology☆42Updated this week
- Fast, hackable molecular integrals☆12Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months ago
- MACE_Osaka24 models☆14Updated 2 months ago
- ☆22Updated last year
- MESS: Modern Electronic Structure Simulations☆19Updated 5 months ago
- ☆12Updated 10 months ago
- Julia package towards classical molecular modeling of nanoporous materials☆53Updated 8 months ago
- python workflow toolkit☆37Updated 2 weeks ago
- A Julia wrapper for the spglib C-API☆24Updated 3 months ago
- tools for graph-based machine-learning potentials in jax☆19Updated 11 months ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆16Updated 5 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆20Updated 11 months ago
- A playground for Wannier functions☆36Updated this week
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆20Updated 4 years ago