The Challenge

Simulation Fragmentation Slows Discovery

Designing next-generation nanoscale devices depends on complex multiphysics simulations. Today's researchers juggle heterogeneous file formats, incompatible syntaxes, and fragmented compute resources.

Format Incompatibility

Valuable time lost scripting conversions between Materials Project, VASP, LAMMPS, and Quantum ESPRESSO. No unified interface exists.

Missing Parameters

Incomplete inputs require expert knowledge. New researchers struggle with atomic configurations, boundary conditions, and exchange-correlation choices.

Compute Friction

Provisioning clusters, managing queues, tracking jobs creates barriers to rapid iteration in critical research areas.

Lost Provenance

Regulatory and commercial stakeholders demand auditable chains of custody. Manual tracking fails compliance requirements.

Agent-Oriented Solution

Remove friction, accelerate discovery, ensure compliance.

User: "Pull the silicon configuration from Materials Project mp-149 and simulate thermal conductivity."
Copilot: "Retrieved silicon diamond structure (mp-149). What system dimensions and temperature range do you need?"
User: "20x20x20 supercell, 300K to 800K in 100K steps."
Copilot: "Building 32,000 atom supercell. Using CHGNet MLIP trained on DFT data. Launching thermal conductivity workflow on 16 A100 GPUs."
User: "Perfect. Send results to my dashboard when complete."
Copilot: "Workflow submitted. ETA: 4 hours. You'll receive results with phonon analysis and temperature-dependent conductivity curves."

Core Platform Capabilities

Breakthrough discovery through shared knowledge. Semiconductors, batteries, quantum devices, and composites emerge from collaborative science rather than isolated silos. MaterialsCodeGraph breaks down barriers between simulation tools, research teams, and scientific domains.

Interactive Scientific Copilot - AI assistant visualization

Scientific Intelligence

Context-aware agent with deep materials knowledge. Automates file translations between LAMMPS, Quantum ESPRESSO, and GPUMD. Detects missing parameters, suggests optimal settings, ensures physical fidelity.

Scalable Cloud Compute - Cloud icon over atomic lattice network

Elastic Computing

Launch DFT or molecular dynamics without infrastructure hassles. GPU acceleration, containerized environments, spot instances—all orchestrated transparently. From laptop to supercomputer with one command.

Interpretable Science - Control parameters and observe material properties

Transparent Science

No black boxes. Every parameter exposed, every algorithm accessible, every assumption explicit. Complete control over complex workflows with zero hidden layers. Science you can trust because you control it.

Provenance Ledger - Blockchain cubes with atomic lattice

Complete Traceability

Cryptographic audit trails capture every input, output, and transformation. Third-party plugin ecosystem enables custom workflows. Reproducible science with regulatory compliance built in.

Multiphysics Workflows at Scale: Advanced Multiphysics Modules

From advanced logic processors requiring thermal management in 3nm nodes to wide-bandgap SiC and GaN power electronics operating at extreme conditions. From solid-state batteries with lithium metal anodes demanding multiscale modeling to aerospace thermal protection systems using ultra-high temperature ceramics. MaterialsCodeGraph enables breakthrough insights across semiconductors, energy storage, and extreme environment materials.

Phonons Thermal Transport - Crystalline lattice with heat waves

Anharmonic Lattice Dynamics

Compute force constants, phonon dispersions, Kapitsa resistances, and conductivities for transistor interconnect stacks. GPU-accelerated with sparse tensor optimization.

Defects and Dopants - Atomic lattice with highlighted defect

Defect & Dopant Workflows

Generate supercells, introduce point or extended defects, relax geometries while tracking formation energies. Essential for semiconductor design.

Electrochemical Simulation - Ion flow through electrode lattice

Electrochemical Simulation

Interfaces to implicit-solvent and grand-canonical ensembles enable battery researchers to probe lithiation dynamics and interface chemistry.

API Reference

REST API

Submit jobs, check status, download results via simple HTTP requests.

Python SDK

Native Python library for seamless integration with your workflows.

Webhooks

Real-time notifications when your simulations complete.