SSAGESLabs / PySAGES
Python Suite for Advanced General Ensemble Simulations
☆79Updated this week
Alternatives and similar repositories for PySAGES:
Users that are interested in PySAGES are comparing it to the libraries listed below
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- ☆58Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 7 months ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆52Updated 2 months ago
- Official implementation of DeepDFT model☆75Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆105Updated 2 weeks ago
- scalable molecular simulation☆136Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆41Updated last week
- train and use graph-based ML models of potential energy surfaces☆90Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 7 months ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 3 years ago
- ☆73Updated this week
- code for single-ended and double-ended molecular GSM☆56Updated this week
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆87Updated 6 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 10 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆70Updated last week
- Deprecated - see `pair_nequip_allegro`☆43Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆47Updated this week