QE Input Generator — Free Online Quantum ESPRESSO GUI

Generate Quantum ESPRESSO pw.x input files online — no installation, no coding.

A free, web-based GUI for Quantum ESPRESSO input file generation. Designed for researchers, students, and computational physicists who want to set up DFT calculations, band structure calculations, and structural relaxations quickly and correctly.

🌐 Try it live → (deploy your own on Streamlit Community Cloud for free)

Built with Streamlit. Works in any browser — no installation required.

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Features

• 6-step wizard — guided workflow from structure to ready-to-run input files
• Crystal structure — upload CIF (via pymatgen), choose from 6 presets, or enter manually
• Pseudopotentials — upload your own UPF files from your computer or point to a folder on the machine; ecutwfc auto-suggested from UPF file headers
• CONTROL + SYSTEM — all 7 calculation types with smart defaults and contextual tips:
  • scf, nscf, bands, relax, vc-relax, md, vc-md
  • Smearing (Methfessel-Paxton, Gaussian, Fermi-Dirac, cold)
  • DFT+U (Hubbard U per element)
  • Spin-orbit coupling (noncolin + lspinorb)
• ELECTRONS + IONS + CELL — convergence, mixing, diagonalisation, BFGS relaxation, variable-cell dynamics
• K-Points — automatic mesh, Gamma-only, or band structure paths
  • Preset high-symmetry paths — FCC, BCC, HEX, Tetragonal, Simple Cubic
  • Manual k-point editor — write your own K_POINTS crystal_b block with live validation; load a preset and edit it
• Download — .in file only, ZIP, or tar.gz (all include your pseudopotentials)
• Run pw.x locally — specify your QE binary folder, working directory, and MPI processes; live output tail
• Results viewer — parse pw.x output, SCF convergence plot, forces table, energy and Fermi level
• Version tracking — version number and changelog visible in sidebar

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Screenshots

Step 1 — Structure	Step 2 — Pseudopotentials	Step 5 — K-Points & Download
CIF upload / presets	Upload UPF from your computer	Manual k-point editor + tar.gz

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Quick Start (local)

git clone https://github.com/ShahiDDU/qe-input-generator.git
cd qe-input-generator
pip install -r requirements.txt
streamlit run app.py

Open http://localhost:8501 in your browser.

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Deploy on Streamlit Community Cloud (free)

1. Fork this repo to your GitHub account
2. Go to share.streamlit.io → Create app
3. Select your fork, branch main, file app.py
4. Click Deploy

Note: The Run pw.x button is automatically hidden in the cloud version. All input file generation and download works fully in the cloud.

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Pseudopotentials

This app does not bundle any pseudopotential files. You must provide your own UPF files, which you can obtain from:

Library	URL	Notes
PSlibrary	gitlab.com/dalcorso/pslibrary	Recommended, PAW & USPP
SSSP	materialscloud.org/discover/sssp	Verified efficiency/accuracy
ONCVPSP	pseudo-dojo.org	Norm-conserving
QE website	quantum-espresso.org/pseudopotentials	Various sets

In the app, go to Step 2 and either:

• Upload UPF files directly from your computer (they get bundled in the ZIP/tar.gz download), or
• Enter a folder path on the local machine where your UPF files live

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Band Structure K-Points

In Step 5, when you select Line mode (band structure):

Preset paths (auto-generated):

Crystal system	Path
FCC	Γ → X → M → Γ → R → X
BCC	Γ → H → N → Γ → P → H
Hexagonal	Γ → M → K → Γ → A → L → H → A
Tetragonal	Γ → X → M → Γ → Z → R → A → Z
Simple Cubic	Γ → X → M → Γ → R → X

Manual editor — paste your own K_POINTS crystal_b block:

K_POINTS crystal_b
  5
  0.000000  0.000000  0.000000  20  ! Gamma
  0.500000  0.000000  0.500000  20  ! X
  0.500000  0.250000  0.750000  20  ! W
  0.500000  0.500000  0.500000  20  ! L
  0.000000  0.000000  0.000000   1  ! Gamma

Click "Load preset → manual editor" to start from a preset and customise it.

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Preset Structures

Preset	Formula	Description
Si diamond	Si₂	FCC primitive cell, a = 5.431 Å
Fe BCC	Fe	Cubic cell, a = 2.87 Å
Cu FCC	Cu	FCC primitive cell, a = 3.615 Å
Al FCC	Al	FCC primitive cell, a = 4.05 Å
MgO rocksalt	MgO	FCC primitive cell, a = 4.21 Å
TiO₂ rutile	Ti₂O₄	Tetragonal, a = 4.594 Å, c = 2.959 Å

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Updating

Every git push to main automatically redeploys on Streamlit Cloud.

# edit app.py — bump APP_VERSION and add a line to CHANGELOG at the top
git add -A
git commit -m "v1.x: describe what changed"
git push

The new version number and changelog are shown in the sidebar for users to see.

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Requirements

Package	Purpose
streamlit	Web UI framework
pymatgen	CIF parsing and structure conversion
numpy	Numerical operations
matplotlib	SCF convergence plots
ase	Auxiliary structure utilities

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Project Structure

qe-input-generator/
├── app.py                  # Main Streamlit application (v1.3.0)
├── config.py               # Element data, calc type lists, path defaults
├── qe/
│   ├── input_writer.py     # PWInput class — builds pw.x input files
│   ├── output_parser.py    # Parses pw.x output (energy, forces, convergence)
│   └── runner.py           # QERunner — subprocess manager for pw.x
├── test_input.py           # Step-by-step terminal test for the backend
├── requirements.txt
└── .streamlit/
    └── config.toml         # White theme and server settings

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Running the Terminal Test

To verify the input generator works without the GUI:

python3 test_input.py

This walks through all 8 steps (structure → pseudos → CONTROL → SYSTEM → ELECTRONS → K-points → save → validate) and prints the growing input file at each step.

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Related Projects

• VASP Input Generator — same wizard UI for VASP (INCAR, POSCAR, KPOINTS, POTCAR)

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Keywords

Quantum ESPRESSO QE input generator pw.x pwscf DFT density functional theory ab initio materials science computational physics band structure structural relaxation pseudopotentials UPF HSE DFT+U Hubbard U spin-orbit coupling molecular dynamics streamlit online DFT tool KPOINTS crystal_b

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License

This project is open-source. Quantum ESPRESSO itself is free and open-source under the GPL license. Pseudopotential files have their own individual licenses — check the source library for details.