theochem / gridLinks
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
☆69Updated 3 months ago
Alternatives and similar repositories for grid
Users that are interested in grid are comparing it to the libraries listed below
Sorting:
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- ☆62Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- A Python script for rendering cube files generated by Psi4☆19Updated 7 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆30Updated last month
- A Computational Chemistry DataBase☆43Updated 4 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated 3 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 2 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 5 years ago
- Training Neural Network potentials through customizable routines in JAX.☆52Updated 3 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆25Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆45Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆35Updated last year
- Fast continuum solvation based on domain decomposition☆25Updated 3 weeks ago
- ☆21Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year