semodi / libnxcLinks
A library for using machine-learned exchange-correlation functionals for density-functional theory
☆20Updated 4 years ago
Alternatives and similar repositories for libnxc
Users that are interested in libnxc are comparing it to the libraries listed below
Sorting:
- Implementation of a machine learned density functional☆35Updated last year
- ☆39Updated 6 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- python library for atomistic machine learning☆87Updated 2 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- optking: A molecular geometry optimization program☆23Updated last month
- A Computational Chemistry DataBase☆43Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated 2 weeks ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆23Updated this week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 2 weeks ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated last month
- MPI parallelization for PySCF☆34Updated 11 months ago
- Fast continuum solvation based on domain decomposition☆25Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- Benchmark data for density-functional theory method development.☆15Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆43Updated this week
- Computing representations for atomistic machine learning☆73Updated this week