SSAGESLabs / PySAGESLinks
Python Suite for Advanced General Ensemble Simulations
☆90Updated 2 months ago
Alternatives and similar repositories for PySAGES
Users that are interested in PySAGES are comparing it to the libraries listed below
Sorting:
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- scalable molecular simulation☆137Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆71Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 10 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆59Updated 5 months ago
- ☆60Updated 3 weeks ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 3 months ago
- Computing representations for atomistic machine learning☆72Updated this week
- Official implementation of DeepDFT model☆80Updated 2 years ago
- ☆88Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆47Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆116Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- A Python library and command line interface for automated free energy calculations☆81Updated 2 weeks ago
- A post-processing engine for particle simulations☆44Updated last month
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- AI-enhanced computational chemistry☆100Updated last month
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆99Updated last week
- OpenMM plugin for simulating electrochemical systems☆21Updated 10 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆112Updated last month
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- MLP training for molecular systems☆49Updated this week
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆65Updated 3 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆116Updated last week