snurr-group / gRASPALinks
GPU Monte Carlo Simulation Code with a taste of RASPA
☆78Updated 3 weeks ago
Alternatives and similar repositories for gRASPA
Users that are interested in gRASPA are comparing it to the libraries listed below
Sorting:
- GRACE models and gracemaker (as implemented in TensorPotential package)☆81Updated last month
- ☆73Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆86Updated last week
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆82Updated 8 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 6 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆129Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- ☆117Updated 3 weeks ago
- ☆67Updated 4 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated this week
- Python package to analyse the structural dynamics of perovskites☆48Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆57Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 3 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆40Updated 10 months ago
- A foundational potential energy dataset for materials☆50Updated 3 weeks ago
- A python library for calculating materials properties from the PES☆130Updated this week
- A... M... L...☆53Updated 3 years ago