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☆63Updated 3 weeks ago
- ☆17Updated last month
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆21Updated this week
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 5 years ago
- Julia Bindings for Atomic Simulation Environment☆38Updated 4 years ago
- Material of the seminar "Julia for Materials Modelling"☆30Updated 2 years ago
- ☆11Updated last year
- Package to handle integrals over Gaussian-type atomic orbitals.☆31Updated last week
- A julia package for the manipulation of crystal net representations and topology☆48Updated 2 months ago
- Tools for geometric learning☆11Updated 3 weeks ago
- Draft for my book about implementing density functional theory☆20Updated 6 months ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated last month
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆65Updated this week
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- python workflow toolkit☆43Updated last month
- Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.☆33Updated 3 weeks ago
- Fast, hackable molecular integrals☆12Updated 2 years ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 6 months ago
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 10 months ago
- A flexible and performant framework for training machine learning potentials.☆30Updated this week
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆24Updated last week
- Standard input/output package for AtomsBase-compatible structures☆22Updated 2 months ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- ☆12Updated last year
- Pretrained model for molecular wavefunctions☆43Updated 3 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆22Updated last year
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 4 months ago
- On-the-fly generator of space-group irreducible representations☆56Updated this week