semodi / neuralxcLinks
Implementation of a machine learned density functional
☆35Updated last year
Alternatives and similar repositories for neuralxc
Users that are interested in neuralxc are comparing it to the libraries listed below
Sorting:
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆20Updated 4 years ago
- ☆39Updated 6 years ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 9 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated this week
- Tight Binding Machine Learning Toolkit☆44Updated last week
- A Python script for rendering cube files generated by Psi4☆19Updated 7 months ago
- Library first implementation of the D3 dispersion correction☆71Updated 2 months ago
- A Computational Chemistry DataBase☆44Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 2 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆39Updated 6 years ago
- The course materials for "Machine Learning in Chemistry 101"☆83Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last week
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Many-body dispersion library☆56Updated 2 weeks ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- python library for atomistic machine learning☆89Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- ☆61Updated 4 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last week
- Computational Chemistry Input Generator☆50Updated last month