StructSubAbout
StructSub is a scientific software and AI platform that helps researchers build, modify and analyse molecular and periodic structures. It brings computational tools into one interactive, browser-based workspace. Tasks that often require scripts, file conversions and setup across several programs can be carried out directly on the structure in one place.
From molecules, peptides and polymers to metal-organic frameworks, covalent organic frameworks, zeolites and inorganic crystals, StructSub provides an integrated environment for structure generation, substitution, functionalisation, geometry optimisation and materials analysis.
Our goal is to reduce the technical barriers between scientific ideas and computational exploration. Researchers can build a material from a structural idea, modify it and investigate the properties of interest in one workspace, spending less time managing software and more time exploring the chemistry.
Assemble metal-organic and covalent organic frameworks from RCSR topologies, with a library of metal building units and your own linkers. Generate zeolite framework types from their topology, build crystals from a space group or a chemical formula, and stack layers and polymer chains.
Start from a molecule's name, a SMILES string or a drawing. Build peptides from a sequence, including custom, D and cyclic residues, and build polymers, graphene, graphite and hexagonal boron nitride.
Substitute fragments, dope with another element and functionalise chosen or symmetry-equivalent sites. Select by element, SMARTS pattern, symmetry, similarity or building unit, add bonds across the cell, and set distances, angles and dihedrals, with a full history to undo and compare.
Relax atoms and the cell with the UFF, UFF4MOF and MMFF94 force fields, AMBER and CHARMM for peptides, the MACE machine-learned potentials, or GFN2-xTB semi-empirical quantum chemistry. Long optimisations run in the background while you keep working.
Determine RCSR topology and draw the net, coordination, porosity and open metal sites. Compute partial charges with a graph neural network trained on DDEC charges or with QEq, or keep the charges already in your file from a calculation done elsewhere. Simulate powder X-ray diffraction and refine the cell, by Le Bail fitting or against a measured pattern, including stacking fits.
Find where molecules bind with the force field, and re-score the sites with GFN2-xTB quantum chemistry when you choose to. Fill pores with guests, compute Henry coefficients and GCMC isotherms, model flexible frameworks, predict mixture selectivity with IAST and simulate breakthrough curves for gas separation and carbon capture.
Study battery electrode and solid-electrolyte materials: insert and extract lithium, sodium and other ions, map their migration barriers with bond-valence maps and nudged elastic bands, and estimate ionic conductivity, the properties that decide how fast a material can charge. Follow guest diffusion by molecular dynamics, and compute elastic constants and the bulk modulus.
Open common crystallographic and quantum chemistry files, and prepare input for VASP, Quantum ESPRESSO, CP2K, CASTEP, Gaussian, ORCA and LAMMPS. Project files keep every result, reports come as Word or LaTeX with citations, and everything is available through an HTTP API.
Evaluating a new framework for carbon dioxide capture can involve building and cleaning the structure, assigning charges and force-field types, preparing input for one program and interpreting output from another. StructSub brings these steps into one workspace and provides defaults that make it possible to begin without extensive configuration. Results identify the models used, supporting transparent reporting. The browser-based workspace runs on laptops, tablets and phones, allowing researchers to explore structures wherever they work.
To make advanced computational chemistry and materials design accessible to every researcher, regardless of their programming experience or computational background.
We envision a future where researchers can move seamlessly from a structural idea to its design, modification, simulation and analysis in minutes, within a single scientific workspace.
Founder & CEO, StructSub Ltd
Computational Chemist & Scientific Software Developer
Dr. Dinga Wonanke is a computational chemist and scientific software developer specialising in molecular modelling, materials discovery and artificial intelligence. He holds a PhD in Chemistry from the University of Canterbury, New Zealand, and has conducted research at Nottingham Trent University, Karlsruhe Institute of Technology and TU Dresden, where he was a Marie Skłodowska-Curie Postdoctoral Fellow.
His research focuses on understanding and predicting the structure, properties and synthesis of functional materials. He has developed open-source scientific tools and data-driven approaches to accelerate materials discovery, particularly for porous materials, energy storage and gas separation.
StructSub grew out of years spent building tools for his research. These include mofstructure, an open-source Python library that deconstructs metal-organic frameworks into their building units and determines their topology and porosity; FAIR-MOFs, a curated database of more than 45,000 experimental framework structures linked to reported synthesis conditions, with machine-learning models that suggest possible frameworks from their three-dimensional structures; and Chem Interactions, a platform he implemented that maps relationships among MOF ligands, metal salts and solvents to identify frequently used reagent combinations as synthesis recommendations. It also supports searching geometry-optimised MOFs in the FAIR-MOF database and exploring their properties.
He founded StructSub to make advanced molecular modelling and materials design faster, more accessible and easier to use, enabling researchers to move from structural ideas to meaningful scientific results without complex computational workflows.
Academic positions are listed as career history. No university owns, sponsors or endorses StructSub Ltd.
Load a structure or build one, with no installation and no account needed to start.