jorisparet / partycls
Unsupervised learning of structure in systems of interacting particles.
☆12Updated last year
Related projects ⓘ
Alternatives and complementary repositories for partycls
- computer simulation data analysis package☆17Updated 2 years ago
- Metadynamics code on the G-space.☆13Updated 2 years ago
- Machine Learning Package Targeted for Amorphous Materials.☆19Updated 3 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆16Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- Python library for Voronoi diagrams with periodic boundary conditions and symmetry measures☆9Updated 3 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆58Updated 2 months ago
- These are the slides associated with the GNN tutorial at the APS March Meeting☆20Updated last year
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- add the influence of external field to REANN model☆23Updated 2 months ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆13Updated 2 years ago
- UF3: a python library for generating ultra-fast interatomic potentials☆61Updated last month
- OVITO Python modifier to compute the Warren-Cowley parameters.☆23Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆30Updated 8 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- ☆27Updated last week
- updated constant potential plugin for LAMMPS☆36Updated last year
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆29Updated 6 years ago
- Official implementation of DeepDFT model☆61Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆41Updated last year
- Machine Learning Interatomic Potential Predictions☆86Updated 9 months ago
- Implementing PaiNN in Pytorch Geometric☆12Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year