mala-project / malaLinks
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
☆90Updated last week
Alternatives and similar repositories for mala
Users that are interested in mala are comparing it to the libraries listed below
Sorting:
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆65Updated 9 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆111Updated 3 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 2 weeks ago
- PySCF with auto-differentiation☆79Updated 3 weeks ago
- python library for atomistic machine learning☆78Updated 3 weeks ago
- A minimalistic atomic Density Functional Theory (DFT) code☆135Updated last week
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆101Updated last year
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- PyTorch-based auto-differentiable orbital-free density functional theory package☆12Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Updated last month
- On-the-fly generator of space-group irreducible representations☆50Updated this week
- Implementation of a machine learned density functional☆36Updated 11 months ago
- ☆38Updated 5 years ago
- interacting Dynamic Electrons Approach☆27Updated 10 months ago
- Nested Sampling code☆32Updated 3 weeks ago
- Library first implementation of the D3 dispersion correction☆66Updated last month
- Python Suite for Advanced General Ensemble Simulations☆82Updated this week
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆57Updated 3 weeks ago
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 5 months ago
- Python library for real space quantum Monte Carlo☆88Updated this week
- Full public release of large scale and linear scaling DFT code CONQUEST☆110Updated 2 months ago
- A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).☆30Updated last year
- Fermi surface generation, analysis and visualisation.☆95Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated 3 weeks ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆75Updated 3 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆73Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last month
- ☆40Updated this week