nutjunkie / IQmolLinks
IQmol is an open source molecular editor and visualization package
☆106Updated 3 years ago
Alternatives and similar repositories for IQmol
Users that are interested in IQmol are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆128Updated 3 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- A repository for quantum chemistry basis sets☆186Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 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…☆76Updated 7 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- ☆48Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆195Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 2 weeks ago
- eChem: Jupyter book on theoretical chemistry☆110Updated 2 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated last month
- Light-weight tight-binding framework☆177Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 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
- Molecular Orbital PACkage☆166Updated 3 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated 3 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- The source of the votca-csg and xtp packages☆57Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 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…☆49Updated 2 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- ☆36Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated last week
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- Repository for all summer program related programs