niklasschmitz / ad-kernelsLinks
Code for the paper "Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields"
☆12Updated 2 years ago
Alternatives and similar repositories for ad-kernels
Users that are interested in ad-kernels are comparing it to the libraries listed below
Sorting:
- Parameterisation of Equivariant Properties of Particle Systems☆66Updated last year
- Flexible, general-purpose VMC framework, built on JAX.☆29Updated 2 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 9 months ago
- Material of the seminar "Julia for Materials Modelling"☆30Updated 2 years ago
- A mathematical look on density-functional theory and DFTK☆34Updated 4 years ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆67Updated 3 weeks ago
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- Tools for geometric learning☆11Updated 4 months ago
- Interface package for featurizing atomic structures☆42Updated 2 years ago
- Atomic graph models for molecules and crystals in Julia☆61Updated 3 years ago
- Forward mode laplacian implemented in JAX tracer☆30Updated last month
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- Julia Library for Interatomic Potentials☆87Updated 9 months ago
- ☆40Updated 2 weeks ago
- ☆15Updated 2 years ago
- tools for graph-based machine-learning potentials in jax☆26Updated last year
- Wigner's 3J, 6J, 9J symbols for python☆22Updated 7 months ago
- Standard input/output package for AtomsBase-compatible structures☆22Updated 2 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- working with crystal structures☆21Updated last year
- Julia library to visualize molecules and other chemical structures☆21Updated 6 months ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Updated 3 weeks ago
- Efficient misspecification uncertainties for linear regression☆15Updated last week
- Extended XYZ read/write support for Julia☆17Updated last year
- ☆17Updated 4 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago
- A fully autodifferentiable and variational HF☆43Updated 5 years ago
- Mathematical Introduction to Electronic Structure Theory☆47Updated 7 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆93Updated last week