AI Molecule Generator Molecules, proteins and crystals, free

Describe a molecule, a protein or a crystal in plain words and the AI finds or builds its 3D structure, then opens it in the free Innerscene viewer. The AI never types atom positions: its tools load real structures from PubChem, the Protein Data Bank and the Crystallography Open Database, or build new small molecules from SMILES with a force field. Ask for another structure or a change in the chat.

Free. Use your own Anthropic or OpenAI key.

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An example structure

A sample file from the viewer, from the same sources the AI uses: PubChem, the Protein Data Bank, the Crystallography Open Database or a textbook lattice.

Download the mmCIF file

Watch how it works

How it works

  1. 1. Describe it or add a photoType what you want in plain words, with sizes if you know them, or add a photo as a reference. Describe an object or a person.
  2. 2. The AI builds and checks itThe AI writes an OpenSCAD program for an object, or sets up the character generator for a person. It looks at six rendered views of the result and fixes what is wrong, up to five builds per message.
  3. 3. Refine and exportThe model opens in the viewer at real size. Ask for changes in the chat, move the sliders, then download it or pick a format from the Export menu.

Why make it with AI here

  • Named compounds come from PubChem, proteins, DNA and complexes from experimental Protein Data Bank entries, and crystals from the Crystallography Open Database.
  • New or modified small molecules are built from SMILES and relaxed with the MMFF94s force field, then checked for formula, stereochemistry, strain and clashes.
  • Proteins open as a cartoon with their ligands as ball and stick, small molecules as ball and stick, and a space-filling layer shows each atom at its van der Waals radius.

Prompts to try

Click one to open it in the AI panel, then change the sizes to suit.

Getting the structure out

  1. Download the SDF (small molecules) or CIF (proteins and crystals) from the version list in the AI panel.
  2. For a 3D model, open the Export menu and choose GLB, glTF, OBJ, STL, 3MF, PLY, FBX or USDZ.
  3. Save a PNG of the view, or a self-contained HTML page that opens the structure in 3D in any browser.

The SDF and CIF keep the atoms, bonds and cell for chemistry software. The 3D exports are meshes of the structure as drawn, for renders, 3D printing, AR and presentations.

Best export formats: GLB, STL, USDZ, PNG

Open AI Molecule Generator files in the free AI Molecule Generator viewer

Good to know

Proteins come only from experimental entries in the Protein Data Bank: a protein with no published structure cannot be made, because the tool does no structure prediction. Molecules built from SMILES are computed models, and metal complexes such as ferrocene come from crystal structures in COD.

Cost and privacy

You use your own Anthropic or OpenAI API key. It is stored only in your browser and sent only to that provider, which bills you directly: a model typically costs $0.05 to $0.30 at Standard quality and up to about $1 at Detailed, and Innerscene charges nothing. Your key and prompts are not sent to Innerscene; we record anonymous usage statistics such as the steps used, the model chosen, token counts, a cost estimate and whether a model was made.

How to get an Anthropic or OpenAI API key

Read the full guide: API keys, refining and exporting

Questions

▶Is the AI molecule generator free?
The tool is free and Innerscene charges nothing. Your own Anthropic or OpenAI key pays your provider for the tokens the AI uses. PubChem, the Protein Data Bank and the Crystallography Open Database are free public databases.
▶Does the AI make up the atom positions?
No. The AI picks a compound name, a SMILES string, a Protein Data Bank entry or a crystal entry, and its tools fetch or build the coordinates. It then reads a report and, for small molecules, a 2D drawing to check the structure is the one asked for.
▶Are the structures experimental?
Proteins, nucleic acids and complexes are experimental structures from the Protein Data Bank, and crystals loaded from the Crystallography Open Database are experimental too. Molecules built from SMILES are computed models from a force field, and textbook lattices such as rock salt are idealised.
▶Can I open the files in other chemistry software?
Yes. Small molecules download as SDF, and proteins and crystals as mmCIF or CIF, which PyMOL, ChimeraX, Avogadro, VESTA and most other chemistry tools open.

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