Review

Overview ASE is a Python toolkit that standardizes the way researchers build, run, and analyze atomistic simul…read more

Overview MODNet (Material Optimal Descriptor Network) targets small or noisy materials datasets by pairing mat…read more

h2>Overview Matminer packages together dataset access, feature engineering, and pandas utilities so that ma…read more

Overview MAST-ML (Materials Simulation Toolkit for Machine Learning) is a supervised-learning toolkit tailored…read more

Overview DScribe is a Python package that accelerates the generation of atomistic descriptors for data-driven …read more

Overview CrabNet brings transformer-style attention to tabular materials informatics by encoding only the chem…read more

Overview CDVAE is a diffusion-based variational autoencoder for crystal structures. It targets materials gener…read more

Overview cclib is a log‑file parsing toolkit for computational chemistry. It targets a practical pain point in…read more

Schematic Overview Figure 1: Framework of DyRAMO (Dynamic Reliability Adjustment for Multi-objective Optimizat…read more

Introduction Spacier is a Python package that provides tools for exploring and analyzing molecular space data,…read more