mala-project / malaLinks
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
☆97Updated 3 months ago
Alternatives and similar repositories for mala
Users that are interested in mala are comparing it to the libraries listed below
Sorting:
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆54Updated last week
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆108Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆90Updated this week
- python library for atomistic machine learning☆89Updated last month
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆144Updated last week
- ☆42Updated this week
- PySCF with auto-differentiation☆89Updated last week
- ☆39Updated 6 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 7 months ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- PyTorch-based auto-differentiable orbital-free density functional theory package☆12Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Simulation Package for Ab-initio Real-space Calculations☆94Updated 2 weeks ago
- On-the-fly generator of space-group irreducible representations☆56Updated this week
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- python workflow toolkit☆45Updated 2 weeks ago
- Implementation of a machine learned density functional☆35Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- Library for Crystal Symmetry in Rust☆65Updated last week
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last week
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 6 months ago
- Equivariant machine learning interatomic potentials in JAX.☆80Updated last week
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Computing representations for atomistic machine learning☆74Updated last week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago