SSAGESLabs / PySAGESLinks
Python Suite for Advanced General Ensemble Simulations
☆96Updated this week
Alternatives and similar repositories for PySAGES
Users that are interested in PySAGES are comparing it to the libraries listed below
Sorting:
- scalable molecular simulation☆138Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆126Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆133Updated this week
- Official implementation of DeepDFT model☆87Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 11 months ago
- A post-processing engine for particle simulations☆46Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆83Updated 3 years ago
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆90Updated this week
- ☆61Updated 6 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- train and use graph-based ML models of potential energy surfaces☆119Updated last month
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- ☆32Updated 4 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 4 months ago
- The architector python package - for 3D metal complex design. C22085☆79Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated last week
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- A Python library for building atomic neural networks☆122Updated last week
- ☆117Updated 3 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- ☆52Updated 3 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 9 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- python library for atomistic machine learning☆93Updated this week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆73Updated last year