This is the supporting code for the manuscript “Local Symmetry Breaking and Two-Stage Phase Transitions in RuP Uncovered by a Fine-Tuned Atomistic Foundation Model“.

This is the supporting code for the manuscript “Machine Learning-Accelerated Path Integral Molecular Dynamics and ¹³C NMR Simulations Unlock New Insights Into Quantum Effects in C₆₀ Fullerene“.

This is the supporting code for the manuscript “Equivariant Neural Networks Reveal How Host–Guest Interactions Shape ¹²⁹Xe NMR in Porous Liquids”.

A Python tool for analyzing the local environment around Xenon atoms in molecular clusters and identifying anomalous structures based on coordination number thresholds.

A versatile Python tool for converting LAMMPS dump files to XYZ format and sampling molecular dynamics trajectories with precise frame control.

The VASP NMR Parameter Calculator extracts and processes NMR data from VASP output files (OUTCAR) that the standard VASP processing doesn't provide directly. This tool is particularly useful for researchers working with NMR computations in material science.

This is Exercise N°4 from the Computational Physics and Chemistry 2025 course.

This is the Supporting Dataset for the manuscript “Revealed Preferential Short-Range Anion Ordering in Disordered RbM₂O₅F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides”.

This is the Supporting Dataset for the manuscript “Different Magnitudes of Second-Order Jahn-Teller Effect in Isostructural NaMO₂F₂ (M = Nb, Ta) Oxyfluorides”.