usnistgov / feasstLinks
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-based simulations with Monte Carlo methods.
☆42Updated 3 weeks ago
Alternatives and similar repositories for feasst
Users that are interested in feasst are comparing it to the libraries listed below
Sorting:
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆83Updated last week
- Library first implementation of the D3 dispersion correction☆71Updated last month
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- ☆61Updated 3 months ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆44Updated 4 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Computational Chemistry Input Generator☆50Updated last week
- Coarse-graining potentials from atomistic references made easy☆26Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆43Updated 3 months ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆47Updated 2 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆36Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 3 weeks ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Atomistic Manipulation Toolkit☆36Updated last month
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Gauge-including magnetically induced currents.☆31Updated last year
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- python library for atomistic machine learning☆87Updated 2 weeks ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 2 months ago