HopkinsLaboratory / MobCal-MPILinks
Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
☆13Updated 9 months ago
Alternatives and similar repositories for MobCal-MPI
Users that are interested in MobCal-MPI are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- ☆44Updated last week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- Course material for an undergraduate quantum chemistry lab class☆50Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 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…☆73Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated 2 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- A repository for quantum chemistry basis sets☆182Updated last month
- ☆51Updated this week
- Repository for all summer program related programs☆46Updated 3 weeks ago
- Many-body dispersion library☆56Updated 11 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆39Updated last week
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆17Updated 6 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated last week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- Molecular structure optimizer☆125Updated 2 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆137Updated last week
- ☆30Updated last year
- 🎉 Simple restricted Hartree-Fock code in Python☆36Updated 6 years ago
- ☆59Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Python tool to manipulate Gaussian cube files☆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…☆43Updated 6 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago