zincware / IPSuite
Machine Learned Interatomic Potential Tools
☆19Updated this week
Alternatives and similar repositories for IPSuite:
Users that are interested in IPSuite are comparing it to the libraries listed below
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆38Updated this week
- ☆17Updated last month
- Draft for my book about implementing density functional theory☆18Updated 2 weeks ago
- tools for graph-based machine-learning potentials in jax☆18Updated 10 months ago
- Training and evaluating machine learning models for atomistic systems.☆23Updated this week
- ☆21Updated 3 months ago
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated this week
- ☆39Updated this week
- Tools for machine learnt interatomic potentials☆21Updated this week
- Tracking citations of atomistic simulation engines☆19Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆25Updated 2 years ago
- Primer of crystal symmetry and space group☆14Updated last year
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆27Updated 2 years ago
- ☆19Updated 10 months ago
- CBE 504 at Princeton☆15Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆36Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆16Updated 8 months ago
- Auto-differentiated descriptors using Enzyme☆12Updated 4 months ago
- interacting Dynamic Electrons Approach☆27Updated 6 months ago
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆14Updated this week
- Library for Crystal Symmetry in Rust☆42Updated this week
- An AiiDA plugin for dynamically defining workflows using Python functions☆17Updated 2 years ago
- Tutorial to learn basic features of atomate2☆13Updated 4 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆17Updated 6 months ago
- ☆14Updated 8 months ago
- On-the-fly generator of space-group irreducible representations☆48Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 11 months ago