kszenes / MementoChemLinks
The Input Generator for Forgetful Chemists 🤓
☆13Updated last month
Alternatives and similar repositories for MementoChem
Users that are interested in MementoChem are comparing it to the libraries listed below
Sorting:
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆103Updated 3 weeks ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆116Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last month
- Be a master builder of databases of material properties. Avoid the Kragle.☆64Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆116Updated last week
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆38Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆67Updated 8 months ago
- JARVIS-AIMS workshop☆18Updated 2 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated this week
- General purpose tools for high-throughput catalysis☆96Updated 4 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 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- A package to process electrochemical results from atomistic simulations.☆15Updated 2 months ago
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- ☆52Updated 3 weeks ago
- ☆23Updated 2 months ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- Automatic generation of crystal structure descriptions.☆125Updated this week
- Statistical Mechanics on Lattices☆86Updated 2 weeks ago
- ☆45Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆38Updated 7 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- Atomistic Manipulation Toolkit☆36Updated last month
- a package for developing machine learning-based chemically accurate energy and density functional models☆112Updated 4 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆177Updated last month
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆57Updated 2 weeks ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 7 months ago