Garden-AI / garden
☆21Updated this week
Related projects ⓘ
Alternatives and complementary repositories for garden
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆80Updated last month
- Repo for a DOE HPC workflow training event☆12Updated last year
- Training and evaluating machine learning models for atomistic systems.☆18Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 3 weeks ago
- Python program for aggregation and reaction☆20Updated last month
- Shared repo for trajectory analysis and infrastructure development☆13Updated 9 months ago
- Python toolkit for molecular dynamics analysis☆24Updated this week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆27Updated last year
- Computational Chemistry Input Generator☆42Updated last week
- A one-stop-shop for handling data in computational spectroscopy☆14Updated 2 weeks ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆16Updated 7 months ago
- Solvent accessible surface area calculation☆14Updated 7 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆54Updated this week
- An open-source, online textbook introducing Python programming to chemistry students☆24Updated 3 years ago
- Flexible storage of chemical topology for molecular simulation☆52Updated this week
- A Python package for adding uncertainties to neural network models of chemical systems.☆24Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆20Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Electronegativity equilibration model for atomic partial charges☆13Updated last week
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆12Updated this week
- ☆11Updated 6 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 3 years ago
- ☆20Updated 2 weeks ago
- A Basic Symmetry Module (Python)☆15Updated 5 months ago
- A package for density functional approximation using machine learning.☆23Updated 4 years ago
- Split a MOF into its building blocks.☆21Updated last year