theochem / grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
☆67Updated 3 weeks ago
Alternatives and similar repositories for grid
Users that are interested in grid are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated 11 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆48Updated 7 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Basis set optimization library for quantum chemistry☆35Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆89Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆19Updated last month
- ☆58Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 2 months ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 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…☆42Updated 2 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 7 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- ⚛ download and manipulate atomistic datasets☆44Updated 5 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- ☆55Updated last month
- ☆44Updated this week
- Set of scripts to automate the calculation of crystal lattice energies.☆14Updated 7 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆48Updated this week
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- MLP training for molecular systems☆46Updated 3 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆77Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆56Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 3 weeks ago
- Force-field-enhanced Neural Networks optimized library☆46Updated last week