chemfiles / cfilesLinks
Analysing trajectories with chemfiles
☆13Updated 2 years ago
Alternatives and similar repositories for cfiles
Users that are interested in cfiles are comparing it to the libraries listed below
Sorting:
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆73Updated 3 months ago
- Computational chemistry software tutorials☆26Updated 6 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆34Updated last month
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 3 weeks ago
- ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.☆20Updated 5 years ago
- Library for reading and writing chemistry files☆186Updated 2 months ago
- Tools to interface ChIMES with various external codes.☆24Updated 3 months ago
- Tools for ThermoML parsing☆21Updated 4 years ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- 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
- C++ toolkit for use in reading in and analyzing Gromacs files☆12Updated 5 years ago
- ☆61Updated 5 months ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆35Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated last month
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated last week
- ☆30Updated 5 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆30Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- a python package for the interfacial analysis of molecular simulations☆94Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- Linear implementation of DFT calculations (CPU and GPU)☆28Updated 3 months ago
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Updated 8 years ago