jorisparet / partycls
Unsupervised learning of structure in systems of interacting particles.
☆12Updated last year
Alternatives and similar repositories for partycls:
Users that are interested in partycls are comparing it to the libraries listed below
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆18Updated 4 years ago
- computer simulation data analysis package☆17Updated 2 years ago
- Python library for Voronoi diagrams with periodic boundary conditions and symmetry measures☆9Updated 3 years ago
- Official implementation of DeepDFT model☆69Updated last year
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆65Updated last month
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 11 months ago
- Metadynamics code on the G-space.☆14Updated 2 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆10Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 7 months ago
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 4 months ago
- ☆44Updated 7 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆62Updated 3 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 4 months ago
- Machine Learning Package Targeted for Amorphous Materials.☆19Updated 3 years ago
- Sparse Gaussian Process Potentials☆27Updated 6 months ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆39Updated last year
- Heat capacity predictor for porous materials☆13Updated 7 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆39Updated this week
- Event-driven molecular dynamics simulations for hard spheres☆13Updated last month
- ☆30Updated 3 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆79Updated 3 years ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆39Updated 3 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆57Updated 4 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago