neb

Advanced ASE Transition State Tools for ABACUS and Deep-Potential

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

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

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

a simple example to find saddle point by NEB

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)

Automated LAMMPS NEB → ML migration-barrier training → KMC deployment pipeline. Idempotent campaign state machine, species-parameterized (binary/ternary alloys), validated on BCC MoRe EAM + zero-dependency LJ demo.

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

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

Maybe a math library to pass class 12 NEB.