ACEsuit / ACEpotentials.jlLinks
Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
☆69Updated last month
Alternatives and similar repositories for ACEpotentials.jl
Users that are interested in ACEpotentials.jl are comparing it to the libraries listed below
Sorting:
- ☆15Updated 2 years ago
- ☆17Updated 4 months ago
- A julia package for the manipulation of crystal net representations and topology☆52Updated last week
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆67Updated 3 weeks ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Updated last week
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 6 years ago
- python workflow toolkit☆43Updated last month
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Updated 2 weeks ago
- tools for graph-based machine-learning potentials in jax☆26Updated last year
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 9 months ago
- ☆11Updated last year
- Material of the seminar "Julia for Materials Modelling"☆30Updated 2 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated 3 weeks ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Parameterisation of Equivariant Properties of Particle Systems☆66Updated last year
- Library for Crystal Symmetry in Rust☆69Updated this week
- UF3: a python library for generating ultra-fast interatomic potentials☆70Updated 7 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- ☆12Updated last year
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- Extended XYZ read/write support for Julia☆17Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆79Updated 2 weeks ago
- Pretrained model for molecular wavefunctions☆55Updated 3 weeks ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Updated 2 years ago
- Draft for my book about implementing density functional theory☆20Updated 10 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Updated last year
- NIST Interatomic Potential Repository property calculation tools☆12Updated 5 months ago
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆33Updated last week