jherasdo / pythonic-chemistryLinks
The Beginner's Guide to Digital Chemistry
☆17Updated 3 months ago
Alternatives and similar repositories for pythonic-chemistry
Users that are interested in pythonic-chemistry are comparing it to the libraries listed below
Sorting:
- ☆18Updated last year
- Repository to host supporting information and code samples for Accelerated DFT☆37Updated 9 months ago
- An efficient and fully parallelized pure python DFT code with GPU acceleration☆56Updated last week
- Computational Chemistry Input Generator☆50Updated 3 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆33Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- ☆36Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 2 weeks ago
- Agentic framework for computational chemistry and materials science workflows☆54Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- ☆61Updated 6 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated last week
- Python program for aggregation and reaction☆23Updated last year
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- ☆56Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Quantum Chemistry Web Platform☆71Updated 2 months ago
- ARC - Automatic Rate Calculator☆48Updated this week
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25Updated 9 months ago