neb

PyTorch AutoNEB implementation to identify minimum energy paths, e.g. in neural network loss landscapes

Advanced ASE Transition State Tools for ABACUS and Deep-Potential

A Nagios / Naemon Prometheus exporter

Collection of tools for running MD, QM, and QM/MM calculations

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

NEB/HSEB Class XII computer science project

a simple example to find saddle point by NEB

GUI tool to run NEB calculation using ASE and Gaussian16 or XTB binary.

Explore Nepali-11: Your top-notch Class 11 Nepali notes for exam success. Perfect for students, educators, and Nepali literature enthusiasts.

Combination of Gaussian ONIOM and ASE to perform QMMM calculations: geometry optimization and finding transition states using NEB

IDPP Studio — Windows 可视化 NEB 初猜路径生成器（pymatgen IDPP + 3Dmol.js + pywebview）

Claude Code skill for CASTEP DFT: geometry optimization, convergence testing, phonons, NEB barriers, electronic structure — with a battle-tested troubleshooting guide (the fix_com NEB trap, SCF non-convergence, PBE+U)

Track Bader charges, ELF/QTAIM topology, and LOBSTER ICOHP across VASP NEB and ordered periodic structure series.

Maybe a math library to pass class 12 NEB.

Gaussian + LAMMPS + ASE implementation to perform optimization, NEB and metadynamics calculations