MatterViz
matterviz is a toolkit for building interactive web UIs for materials science: 3d
crystal structures (and molecules), periodic tables, MD/relaxation trajectories, phase diagrams,
heatmaps, scatter plots, etc. Check out of the examples in the navigation bar above.
Installation
VSCode/ Cursor extension or install matterviz
Structure Viewer
Li4Fe3Mn1(PO4)4.cif
No structure provided
mp-756175.json
No structure provided
Try dragging files onto the structure viewers
Pick one of the example files below, or drag a local structure file onto a viewer: .xyz/EXTXYZ, POSCAR, .cif, .yaml, OPTIMADEΒ JSON, or pymatgenΒ JSON.
Compressed variants (e.g.Β .gz, .bz2) are supported as well.
The 3d structure viewer is built on the declarative three.js wrapper threlte. It gets Svelte-compiled for
better performance, is split up into Bond, Lattice, Scene and atom components for easy extensibility. You can pass various click, drag and touch event handlers
for rich interactivity as well as inject custom HTML into tooltips using child components. These
show Materials Project structure for mp-756175 and a lithium iron manganese
phosphate structure from a CIF file.
Trajectory Viewer
Load Trajectory
Drop a trajectory file here (.xyz, .extxyz, .json, .json.gz, XDATCAR, .traj, .h5) or provide trajectory data via props
Supported formats:- Multi-frame XYZ trajectory files (.xyz, .extxyz)
- ASE trajectory files (.traj)
- Pymatgen trajectory JSON
- Array of structures with metadata
- VASP XDATCAR files
- HDF5 trajectory files (.h5, .hdf5)
- Compressed files (.gz)
π‘ Force vectors will be automatically displayed when present in trajectory data
Drag any of these trajectory files onto a viewer above to load them:
Periodic Table
Phonon Spectra: Brillouin Zone Β· Bands Β· DOS
Compare phonon dispersions from DFT (PBE) against the M3GNet, CHGNet and MACE machine-learning interatomic potentials, with a synced 3d Brillouin zone, band structure and density of states. Pick a material below to switch systems.
Fermi Surface
Render Fermi surfaces from XCrySDen (.bxsf), FermiSurfer (.frmsf)
and IFermi JSON via marching cubes, colored by band, Fermi velocity or orbital character.
Pick an example below or drag your own file onto the viewer.
Drop Fermi Surface File
Supports BXSF, FRMSF, JSON (+ .gz)
Convex Hull
Interactive 3d convex hulls of real Materials Project systems, showing a ternary subset (triangle) alongside the full quaternary (tetrahedron): orbit the phase simplex, hover entries for formation energy and energy above hull, and toggle stable/unstable phases. Pick a chemical system below to switch.
Li-Co-O
Li-Co-Ni-O
Multi-value Heatmap
The periodic table supports multiple values per element with different visual layouts:2-fold Split (Diagonal)
Each element shows two values as diagonal triangles: top-left = atomic mass, bottom-right = density.