mala-project / malaLinks
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
☆97Updated 2 months ago
Alternatives and similar repositories for mala
Users that are interested in mala are comparing it to the libraries listed below
Sorting:
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆118Updated 3 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆108Updated last year
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆54Updated this week
- python library for atomistic machine learning☆89Updated 3 weeks ago
- PySCF with auto-differentiation☆88Updated this week
- A minimalistic atomic Density Functional Theory (DFT) code☆142Updated this week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- ☆42Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Implementation of a machine learned density functional☆35Updated last year
- ☆39Updated 6 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆116Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- Python Suite for Advanced General Ensemble Simulations☆91Updated 2 weeks ago
- Library first implementation of the D3 dispersion correction☆73Updated 2 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆91Updated last week
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆63Updated 7 months ago
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆89Updated last week
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- A Python library and command line interface for automated free energy calculations☆84Updated 2 weeks ago
- Python library for real space quantum Monte Carlo☆95Updated last week
- Pretrained model for molecular wavefunctions☆46Updated 3 months ago
- python workflow toolkit☆45Updated 2 weeks ago
- ☆30Updated 5 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated last month