HopkinsLaboratory / MobCal-MPILinks
Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
☆14Updated last year
Alternatives and similar repositories for MobCal-MPI
Users that are interested in MobCal-MPI are comparing it to the libraries listed below
Sorting:
- A repository for quantum chemistry basis sets☆187Updated 2 months ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆179Updated 6 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 8 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Updated 3 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- ☆53Updated last week
- ASE density-functional tight-binding calculator☆68Updated last year
- IQmol is an open source molecular editor and visualization package☆108Updated 3 years ago
- ☆48Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated last year
- Analysis of quantum chemical interactions in molecules and solids.☆114Updated this week
- Python Cp2k interface☆100Updated 3 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆145Updated 2 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Updated last month
- BURAI, a GUI system of Quantum ESPRESSO☆72Updated 4 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆40Updated 4 months ago
- Gauge-including magnetically induced currents.☆31Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆78Updated this week
- A swiss army knife to generate proton-disordered ice structures.☆81Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆204Updated last week
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆66Updated last month
- Full public release of large scale and linear scaling DFT code CONQUEST☆117Updated this week
- Molecular structure optimizer☆130Updated 3 years ago
- On-the-fly calculation of Transport Properties☆28Updated 2 years ago
- ☆112Updated 3 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆206Updated last month
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Updated 4 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- eChem: Jupyter book on theoretical chemistry☆111Updated 3 months ago