mtzgroup / chemcloud-client
Python client for TeraChem Cloud
☆11Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for chemcloud-client
- Distributed system for scaling quantum chemistry computations☆11Updated 2 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆15Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆36Updated 5 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- A Computational Chemistry DataBase☆35Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- ☆39Updated 3 weeks ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆25Updated 2 months ago
- ☆57Updated this week
- ☆24Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated this week
- sTDA-xTB Hamiltonian for ground state☆16Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆16Updated 5 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆71Updated 3 weeks ago
- Depiction of Potential Energy Surfaces☆10Updated last month
- ⚛ download and manipulate atomistic datasets☆38Updated last month
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- ☆44Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- Reusable DFT Grids for the Masses☆13Updated 10 months ago
- tmQM dataset files☆46Updated 3 months ago
- Basis set optimization library for quantum chemistry☆32Updated 11 months ago
- Moment Invariants Local Atomic Descriptor☆30Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago