diffqc / dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
☆108Updated 2 years ago
Alternatives and similar repositories for dqc:
Users that are interested in dqc are comparing it to the libraries listed below
- PySCF with auto-differentiation☆75Updated 2 weeks ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆83Updated 11 months ago
- Equivariant machine learning interatomic potentials in JAX.☆68Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆62Updated 5 months ago
- A fully autodifferentiable and variational HF☆41Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆84Updated 3 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆65Updated last month
- Implementation of a machine learned density functional☆36Updated 7 months ago
- Basis set optimization library for quantum chemistry☆33Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆74Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆43Updated 3 months ago
- ☆36Updated 5 years ago
- Computing representations for atomistic machine learning☆64Updated this week
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆39Updated 2 years ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆54Updated last month
- ☆44Updated 7 months ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆35Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 5 months ago
- Molecular structure optimizer☆114Updated 2 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆57Updated 4 months ago
- ☆22Updated last year
- Official implementation of DeepDFT model☆69Updated last year
- ☆31Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Space Group Informed Transformer for Crystalline Materials Generation☆62Updated 5 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆45Updated 7 months ago