Twister2.0
Twister2.0 builds commensurate supercells of twisted 2D materials (graphene, hBN, transition-metal dichalcogenides), generates ready-to-run LAMMPS structure and input files with automatic interlayer-potential configuration, and post-processes relaxed structures into per-layer strain and interlayer-spacing maps. It also includes a parallel commensurate-twist-angle finder for lattice-mismatched heterobilayers, converters to DFT input formats (Quantum ESPRESSO, SIESTA), and a PUMP-compatible export that flattens a relaxed layer onto the z-geometry of its primitive QE cell.
Repository layout
Twister2.0/
├── pyproject.toml # pip-installable package definition
├── twister2/ # Python package (source)
├── potentials/
│ ├── classical/ # KC, SW, Tersoff, REBO, ILP potential files
│ └── ml/ # PANNA (panna/vdw) config + LAMMPS plugin sources
├── docs/ # detailed documentation
└── examples/ # example input files for each workflow
Installation
pip install twister2d # from PyPI
# or from a checkout:
cd Twister2.0
pip install . # or: pip install -e . (editable, for development)
pip install ".[mpi]" # optional: MPI support for the angle finder
(The PyPI distribution is named twister2d; the installed commands are twister2, twister2-process, etc.)
This installs the library and the command-line tools:
| Command | Purpose |
|---|---|
twister2 |
Structure generation (reads twisterase.inp) |
twister2-process |
Extract layers from a relaxed LAMMPS dump |
twister2-analyze |
Strain + interlayer-spacing analysis pipeline |
twister2-angle |
Commensurate twist angle search (reads get_ang.inp) |
twister2-cif2qe |
CIF → Quantum ESPRESSO input |
twister2-cif2siesta |
CIF → SIESTA input |
twister2-compare-pos |
Overlay a SIESTA supercell on a repeated QE unit cell (PUMP check) |
twister2-remap-types |
Remap LAMMPS atom types to PANNA ordering (manual use) |
twister2-restore-tags |
Restore original atom tags in an ML dump (manual use) |
See docs/installation.md for details, including LAMMPS build requirements.
Quick start
cd examples/tmd-twisted-bilayer-hex
cp ../../potentials/classical/{MoWSSe.KC,tmd.sw} .
twister2 # -> structure.lammps, lammps.in, process_relaxed.inp
lmp_serial -in lammps.in # relax with LAMMPS -> dump.Final
twister2-process # -> layer_N.cif, layer_N_coords.dat
twister2-analyze # -> StrainMap/, InterlayerSpacingMap/
The full walkthrough is in docs/quickstart.md.
Documentation
| Document | Contents |
|---|---|
docs/installation.md |
Installing the package, dependencies, LAMMPS requirements |
docs/quickstart.md |
A first end-to-end run, step by step |
docs/cli.md |
Complete command-line reference |
docs/workflow.md |
The four-stage pipeline in detail |
docs/input_files.md |
Full reference for twisterase.inp, layer*.inp, process_relaxed.inp |
docs/hbn.md |
Automatic hBN substrate / cap / encapsulation |
docs/ml_potentials.md |
Machine-learned potential (panna/vdw) workflow |
docs/angle_finder.md |
Commensurate twist angle search (twister2-angle) |
docs/analysis.md |
Layer extraction and post-processing |
docs/converters.md |
CIF → QE / SIESTA converters |
docs/potentials.md |
The bundled potential files and how to use them |
Requirements
- Python ≥ 3.10 with
numpy,scipy,matplotlib,ase(installed automatically by pip) - LAMMPS with the
MANYBODYandINTERLAYERpackages (classical workflow), plus the bundled PANNA plugin for the ML workflow - Optional:
mpi4py+ an MPI library to parallelize the angle finder
1 maintainer
Metadata
1 maintainer
Release files for twister2d 2.1.5
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