ugovaretto / molekel
molekel
☆8Updated 10 years ago
Alternatives and similar repositories for molekel:
Users that are interested in molekel are comparing it to the libraries listed below
- for Quantum Crystallography☆26Updated this week
- Gauge-including magnetically induced currents.☆28Updated last year
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆31Updated 2 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆10Updated 12 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated last month
- The future of Packmol☆31Updated this week
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 3 months ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- IQmol is an open source molecular editor and visualization package☆102Updated 2 years ago
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- An API for the Polarizable Continuum Model☆33Updated last year
- A script for importing molecular geometries into Blender☆36Updated 3 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated last year
- Computational Chemistry Input Generator☆44Updated 5 months ago
- ☆31Updated 4 years ago
- Python framework for generating and validating pseudo potentials☆44Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- ☆44Updated this week
- Many-body dispersion library☆54Updated 7 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated last month
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆85Updated last year
- Course repository for 06-640 - Molecular simulation☆25Updated 12 years ago
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆58Updated last week
- ☆58Updated last month
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated last week
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- Finite element methods for electronic structure calculations on small systems☆37Updated last week