A 3-Step Online Calculator For Atomic-Scale Systems

Effortlessly run fast calculations on your atomic system in three simple steps. All you need is a file with your atomic system and you are ready to compute invaluable information.

No dependencies and installations

No coding and scripting

No prior computational experience needed

3 simple steps

step 1

Upload a file
  • Upload your atomic system in any file format.
  • NanoCalc supports formats relevant for all industries.

step 2

Choose a method
  • Choose a method for running your calculations.
  • NanoCalc has a very large and still growing collection of methods available.

step 3

View your results
  • Your personal dashboard displays your results.
  • NanoCalc evaluates your results and evaluates how good your results are.
Computational chemistry simplified

For experimentalists

Looking for theoretical data to support your experimental work? Our user-friendly platform bridges the gap between theory and practice. Whether you're a seasoned experimentalist or a curious learner, our intuitive interface and guided simulations make computational chemistry a seamless journey.

For academia

Elevate your academic pursuits with our streamlined calculator. Our intuitive interface opens doors to advanced simulations. Our comprehensive tools provide a seamless avenue to explore molecular landscapes, analyze chemical interactions, and predict complex phenomena.

For all non-experts

Our user-friendly platform is tailored for individuals without an extensive background in the field of computational chemistry and simulations. Whether you're a researcher exploring innovative materials or a curious mind seeking to understand molecular behavior, our platform makes computational chemistry an enlightening experience for all.

Valuable insight for everyone

Energies & Geometry Optimization

Seamlessly run energy minimization and optimize the geometry of your atomic system using a wide range of methods. NanoCalc has parameters for any type of system and allows one-click export of optimized geometries.

Reaction Paths and Transition States

Study chemical reactions and kinetic properties using various reaction path algorithms. Explore transition states and export geometries with a single click.

Molecular Dynamics

Study the physical motion and explore conformational space of atoms and molecules with molecular dynamics simulations. Explore dynamic properties governed by the laws of thermodynamics by a broad range of atomic forcefields and semi-empirical methods.