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ASE

ASE is a Python atomistic simulation library connecting conventional codes and external machine learning potentials through a common calculator interface.

Catalog updated ·

Website ↗GitHub / Repository ↗Documentation ↗
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Public link：https://chemaiatlas.com/open-source/ase/

Overview

It provides atomic structures, optimization and molecular dynamics components. Official calculator documentation lists MACE, CHGNet and SevenNet interfaces; these models are external to ASE.

Limitations

Install the chosen calculator and dependencies separately. This entry is the ASE software, distinct from the existing ASE routing Skill.

Key Features

  • Atomic structures and calculators
  • Optimization and molecular dynamics

Use Cases

  • Organize learned-potential workflows
  • Compare structural calculations across backends

How to Use

Choose a documented calculator, attach it to an Atoms object and follow an optimization or dynamics example. Check the model domain and units.

Related resources

Allegro

Model

Allegro implements an E(3)-equivariant interatomic potential as a NequIP extension, with documented GPU acceleration options and a separate plugin for LAMMPS simulations.

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Updated

ASE Skill (Jinzhe Zeng Group)

Skill

An ASE routing Skill in the computational-chemistry-agent-skills collection that separates workflow preparation from calculator configuration and delegates execution elsewhere.

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Updated

Cantera Skill (K-Dense)

Skill

Cantera Skill (K-Dense) provides instructions and a Python helper for homogeneous ignition calculations, with mechanism provenance, conservation diagnostics, and numerical refinement checks.

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ChemAgent (AI4Chem)

Agent

ChemAgent (AI4Chem) is a research framework for chemistry and materials tool use, linked to the CheMatAgent paper on tree-search planning, tool execution and ChemToolBench-based training.

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ChemAgent (Gerstein Lab)

Agent

ChemAgent is a chemical-reasoning research framework that decomposes problems and retrieves reusable memories, with released code for constructing memory pools and running SciBench experiments.

Python

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ChemGraph

Agent

ChemGraph is a Python agent framework that connects natural-language chemistry requests to molecular construction, simulations, analysis, and reporting, with CLI, Python, Streamlit, and MCP interfaces.

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Updated

Works with

Used in Recipes

Community

Fixed-Cell Crystal Relaxation with SevenNet and ASE

Attach an inspected SevenNet calculator to an ASE crystal, compute energy and forces, and perform a bounded fixed-cell relaxation with explicit convergence records.

SevenNet + ASE

Materials Research

Level: Intermediate Cost: Free Privacy: Local ~45 min

Python

View Setup →

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