DFT Calculation Tools
DFT Calculation Assistant
Prepare, validate, and package DFT input files from uploaded crystal or molecular structures.
MaterialsAtlas Apps Hub
DFT workflow tools for VASP, Quantum ESPRESSO, and materials simulations
Explore MaterialsAtlas DFT workflow tools for input generation, pseudopotential checks, convergence testing, output parsing, band structures, DOS, NEB, defects, surfaces, and HPC setup.
These tools are designed to reduce repetitive DFT setup and analysis work while keeping calculation context visible and reusable.
DFT Workflow Tools
These tools are designed to reduce repetitive DFT setup and analysis work while keeping calculation context visible and reusable.
What this hub covers
The DFT Workflow Tools hub gathers utilities for VASP, Quantum ESPRESSO, defect calculations, surfaces, convergence testing, density of states, band structures, and HPC setup. The goal is to make routine first-principles setup and post-processing easier to audit, repeat, and share.
Common workflows
- Prepare inputs, k-paths, slabs, convergence tests, and pseudopotential choices.
- Parse outputs and summarize energies, structures, DOS, bands, defects, and surface calculations.
- Link DFT workflows with structure preparation, screening, and open benchmark resources.
Related MaterialsAtlas pages
Featured tools in this workflow
DFT Calculation Tools
DFT Calculation Flow Generator
Generate multi-step DFT workflow directories such as relax-static-bands-DOS from one uploaded structure.
DFT Calculation Tools
DFT Output Parser
Parse completed DFT output files, extract energies and convergence signals, and plot density-of-states datasets.
DFT Calculation Tools
DFT Output Analyzer
Upload a whole calculation folder zip or mixed output files and automatically summarize DFT results.
DFT Calculation Tools
DFT Project Workspace
Create a lightweight, reproducible DFT project index that stores only key metadata and compact summaries.
DFT Calculation Tools
DFT Error Doctor
Diagnose common VASP, Quantum ESPRESSO, ABINIT, GPAW, and scheduler errors from logs or zipped run folders.
DFT Calculation Tools
MLIP Molecular Dynamics Launcher
Run short MACE/CHGNet molecular dynamics from uploaded structures and analyze RDF, MSD, temperature, energy drift, and stability.
DFT Calculation Tools
Structure Relaxation
Batch-relax uploaded CIF structures with MatterSim or NequIP and export relaxed CIFs plus summary tables.
DFT Calculation Tools
DFT Pseudopotential / Setup Checker
Check element coverage, code-specific pseudopotential requirements, and common setup risks before submitting DFT.
DFT Calculation Tools
DFT Convergence Test Generator
Generate cutoff, k-point, and vacuum convergence-test input series from one uploaded structure.
DFT Calculation Tools
HPC Profile Manager
Create reusable HPC scheduler profiles and submit scripts for DFT jobs.
DFT Calculation Tools
Surface / Slab Assistant
Build surface-slab setup checklists and starter DFT packages from uploaded structures.
DFT Calculation Tools
Adsorption Energy Assistant
Prepare adsorption-energy calculations and compute E_ads from slab, adsorbed slab, and reference energies.
DFT Calculation Tools
Magnetism Assistant
Prepare magnetic DFT starting settings, MAGMOM hints, DFT+U notes, and SOC/noncollinear guidance.
DFT Calculation Tools
DFT Job Cost Estimator
Estimate rough memory and CPU/GPU cost before submitting a DFT job.
DFT Calculation Tools
VASP / QE Input Converter
Convert uploaded structures into starter input packages for another DFT code.
DFT Calculation Tools
K-path Generator
Generate high-symmetry band-structure k paths for VASP and Quantum ESPRESSO.
DFT Calculation Tools
Pseudopotential Recommender
Recommend VASP POTCAR labels or QE/ABINIT/GPAW pseudopotential family choices by element.
DFT Calculation Tools
DOS / Band Plotting Studio
Parse and plot DFT DOS, band, and projection outputs using the parser engine stack.
DFT Calculation Tools
Advanced DOS / PDOS Studio
Analyze projected DOS, orbital channels, and PROCAR-style fat-band projection tables.
DFT Calculation Tools
Effective Mass Fitter
Fit electron and hole effective masses from band-edge curvature in DFT band-structure data.
DFT Calculation Tools
Band Alignment & Heterojunction Designer
Draw vacuum-level band alignments and classify Type-I, Type-II, or Type-III heterojunctions.
DFT Calculation Tools
Structure Relaxation Comparator
Compare initial and relaxed structures and report geometry changes.
DFT Calculation Tools
DFT Convergence Analyzer
Analyze completed convergence-test outputs and summarize energy changes by setting.
DFT Calculation Tools
NEB / Diffusion Pathway Assistant
Generate interpolated NEB image structures between two endpoint structures.
DFT Calculation Tools
Defect Formation Energy Assistant
Compute and document defect formation-energy expressions from energies, chemical potentials, and charge states.
DFT Calculation Tools
Defect Workflow Manager
Generate vacancy/substitution defect structure folders and a reproducible defect workflow index.
DFT Calculation Tools
Partial Substitution / Solid-Solution Builder
Generate ordered representative structures for partial substitutions, alloys, and solid solutions.
DFT Calculation Tools
Polymorph & Phase Transformer
Generate prototype polymorphs, Bain paths, and strained structures as relaxation-ready CIF/POSCAR starting points.
DFT Calculation Tools
Amorphous Structure / Melt-Quench Setup Generator
Generate random-packed amorphous starting cells plus melt-quench MD schedules and ASE/MACE, VASP, or LAMMPS setup files.
DFT Calculation Tools
Phonon Input Assistant
Generate starter phonopy, VASP finite-displacement, and QE ph.x input files.
DFT Calculation Tools
Phonon Post-processing
Parse phonopy/QE phonon outputs, flag imaginary modes, plot phonon band/DOS/thermal curves, and export mode data.
DFT Calculation Tools
Elastic Tensor Assistant
Generate finite-strain structures and static-calculation inputs for elastic tensor fitting.
DFT Calculation Tools
Bader / Charge Analysis Assistant
Parse Bader ACF.dat outputs or generate a Bader charge-analysis checklist.
DFT Calculation Tools
Adsorption Site Generator
Generate simple top and bridge adsorption-site candidates from a slab structure.
DFT Calculation Tools
Work Function / Surface Dipole Analyzer
Estimate work function and surface dipole metrics from vacuum/Fermi levels or potential profiles.
DFT Calculation Tools
Equation of State Fitter
Fit volume-energy data to a near-minimum EOS model and estimate V0, E0, and bulk modulus.
MD / Atomistic Simulation
Thermal Conductivity Calculator (Green-Kubo / NEMD)
Run a short MLIP-MD screening calculation and estimate lattice thermal-conductivity trends from a Green-Kubo-style heat-flux diagnostic.
MD / Atomistic Simulation
MD Trajectory Analyzer
Analyze uploaded XDATCAR, LAMMPS dump, ASE trajectory, or XYZ trajectory files for RDF, MSD, diffusion, VACF, VDOS, and coordination evolution.
MD / Atomistic Simulation
Melting Point / Phase Transition Estimator
Run short MLIP-MD temperature scans and mark energy/volume anomalies that suggest melting, glass transition, or solid-solid transitions.
MD / Atomistic Simulation
Surface Energy and Wetting Calculator
Generate a slab from a bulk structure, relax bulk/slab with MLIP, and estimate surface energy plus a first-pass wetting proxy.
MD / Atomistic Simulation
Phonon Dispersion from MD (Spectral Energy Density)
Analyze velocity trajectories, or run a short MLIP-MD trajectory, to estimate finite-temperature vibrational DOS and exploratory SED-style spectra.