We design
new materials
for the future

AI powered materials design simulations tested and proven through AI driven lab automation.

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Revolutionizing multiscale modeling: PhaseTree's AI-powered approach

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Density Functional Theory

Solves Schrödinger equation to simulate material's properties on the atomic scale.

Cluster Expansion

Captures the structure-property relationship of materials in Density Functional Theory (DFT) data and enables enables fast property prediction.

Monte Carlo

Simulates complex processes with efficient statistical sampling using repeated trials to estimate probabilities.

Phase Field

Predicts the microstructure evolution and macroscopic properties based on Density Functional Theory (DFT) and cluster expansion data.


Research Made Easy

Material Property

Wonder how different atomic arrangements can change the performance of the materials? You can simulate many mechanical, electrical and thermal properties with a click of a button.


Simulate microstructure evolution of your material using our Phase Field engine. Our easy and intuitive user interface allow both experts and non-specialists to gain deep insights!

Phase Diagram

Stable or unstable? Solid solution or phase separation? Wonder no more. You can see the phase diagram of you material composition using our Phase Diagram engine, powered by quantum simulations and AI.

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Start designing new materials with PhaseTree

  • Battery Electrodes

Disorders in modern battery electrodes makes it challenging to understand their behavior. PhaseTree makes it easy to simulate order-disorder phase transition, open-circuit voltage profile and more!

  • Multicomponent Alloys

Interested in alloys that go beyond light doping? You can design alloys by analyzing stable phases with our Phase Diagram engine and simulate the microstructure evolution with our Phase Field engine.

  • Dendrite Formation

Dendrite formation at the electrode surface is a leading cause of the battery failures. PhaseTree’s Phase Field engine makes it easy to simulate the dendrite formation based on the material compositions and operating conditions.


Achievements and publications

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PhaseTree Software Suite Successfully Launched.

Deployed a cloud-based multiscale simulation platform

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InnoBooster Project Completion

Successfully completed our Innobooster application titled “Development of Multiscale Materials Simulation Platform for Battery Applications,”