ACEsuit / ACEHALLinks
☆14Updated 2 years ago
Alternatives and similar repositories for ACEHAL
Users that are interested in ACEHAL are comparing it to the libraries listed below
Sorting:
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆67Updated last week
- ☆17Updated 4 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Updated 3 weeks ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆65Updated last week
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Updated this week
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 6 years ago
- ☆11Updated last year
- NIST Interatomic Potential Repository property calculation tools☆12Updated 4 months ago
- Tools for geometric learning☆11Updated 3 months ago
- python workflow toolkit☆43Updated 3 weeks ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 9 months ago
- tools for graph-based machine-learning potentials in jax☆26Updated last year
- A julia package for the manipulation of crystal net representations and topology☆50Updated 2 months ago
- Draft for my book about implementing density functional theory☆20Updated 9 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated 3 weeks ago
- ☆12Updated last year
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆33Updated last week
- Material of the seminar "Julia for Materials Modelling"☆30Updated 2 years ago
- Fast, hackable molecular integrals☆13Updated this week
- On-the-fly generator of space-group irreducible representations☆56Updated last week
- Parameterisation of Equivariant Properties of Particle Systems☆66Updated last year
- Pretrained model for molecular wavefunctions☆52Updated this week
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Updated 7 months ago
- Extended XYZ read/write support for Julia☆17Updated last year
- interacting Dynamic Electrons Approach☆28Updated 2 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆76Updated 3 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆24Updated last year
- UF3: a python library for generating ultra-fast interatomic potentials☆69Updated 7 months ago