mcocdawc / chemcoordLinks
A python module for manipulating cartesian and internal coordinates.
☆86Updated 3 months ago
Alternatives and similar repositories for chemcoord
Users that are interested in chemcoord are comparing it to the libraries listed below
Sorting:
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Molecular structure optimizer☆128Updated 3 years ago
- ☆86Updated 3 months ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- Physical validation of molecular simulations☆57Updated 2 weeks ago
- ☆61Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Dihedral scanner with wavefront propagation☆35Updated 8 months ago
- Python Library for Automating Molecular Simulations☆87Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Flexible storage of chemical topology for molecular simulation☆67Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆153Updated last month
- code for single-ended and double-ended molecular GSM☆64Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆86Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last month
- ORCA Python Interface☆108Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆54Updated 3 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- Systematic force field optimization.☆156Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆138Updated this week
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- tmQM dataset files☆63Updated 10 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- MDAnalysis wrapper around Packmol☆36Updated 2 years ago