SSAGESLabs / PySAGESLinks
Python Suite for Advanced General Ensemble Simulations
☆91Updated last week
Alternatives and similar repositories for PySAGES
Users that are interested in PySAGES are comparing it to the libraries listed below
Sorting:
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- scalable molecular simulation☆138Updated 2 months ago
- ☆61Updated 5 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Molecular structure optimizer☆128Updated 3 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 10 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆116Updated 3 weeks ago
- A post-processing engine for particle simulations☆46Updated 4 months ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- code for single-ended and double-ended molecular GSM☆64Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated 2 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 3 weeks ago
- Official implementation of DeepDFT model☆86Updated 2 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- ☆54Updated 2 months ago
- Computing representations for atomistic machine learning☆74Updated last month
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆69Updated 2 weeks ago
- ORCA Python Interface☆105Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆184Updated last month
- ☆32Updated 3 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆72Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- python library for atomistic machine learning☆89Updated 2 months ago