Introduction

Atomic Tessellator provides an SDK that aims to solve the problem of interoperability with your existing tooling. Here you can find most of the functionality in the web application but access it in a programmatic way and build your own pipelines to connect ab-initio workflows to your existing data flows and infrastructure.

The platform handles all compute infrastructure while you maintain control over your data and workflows through familiar programming interfaces.

1. Core Workflow

Every simulation follows the same pattern:

1. Upload structures - .cif files or generate using our structure tools
2. Configure simulations - Set parameters for your chosen method
3. Submit to cloud - Calculations run on our managed compute clusters
4. Download results - Retrieve optimized structures and analysis data

from atomict.infra import SimulationAction
from atomict.project import create_project
from atomict.user.files import upload_single_file
from atomict.simulation.mlrelax import create_mlrelaxation

# Create project workspace
project = create_project("Materials Discovery")

# Upload crystal structure
upload = upload_single_file(
    "/path/to/structure.cif",
    project_id=project['id']
)

# Run ML structural relaxation
result = create_mlrelaxation(
    project_id=project["id"],
    source_geometry_id=upload["UserUpload"]["id"],
    action=SimulationAction.LAUNCH,
    f_max=0.05
)

2. Platform Capabilities

Structure Generation

• Supercells - Create larger periodic structures for defect studies
• SQS - Generate special quasirandom structures for alloy modeling
• Structure Search - Optimize crystal structure configurations
• MatterGen - AI-powered structure generation from composition

Simulations

• FHI-aims - Ab initio DFT calculations with high accuracy
• ML Relax - Fast structural optimization using machine learning force fields
• Ab-initio MD - Molecular dynamics for temperature-dependent properties
• AT-Atoms - Atomic-scale simulation and analysis tools

Characterization Tools

• Elastic Analysis - Calculate mechanical properties and elastic constants
• K-point Optimization - Converge electronic structure calculations

High-Throughput Workflows

• HT SQS - Parallel generation of alloy structures
• HT Relax - Automated structural relaxation for materials screening