---
title: "DeePMD-kit Python Inference - Air Market"
description: "You have a trained DeePMD model and structures you want predictions for, from Python rather than a command line. This covers loading the model and getting energies, forces and virials out of it. Reac…"
canonical: "https://airmarket.ai/app/deepmd-python-inference"
---

[Air Market](/) / [Data & Analytics](/category/data) / DeePMD-kit Python Inference

Skill by [DeepModeling](/@deepmodeling)

# DeePMD-kit Python Inference

Run a trained model on your atomic structures from Python

## What this does

You have a trained DeePMD model and structures you want predictions for, from Python rather than a command line. This covers loading the model and getting energies, forces and virials out of it. Reach for it when you also want to see how much two models disagree, or to score a model against data you already have labels for.

### Top 3 things it does for you

- Load a trained or pretrained model in Python
- Predict energy, force and virial for a structure
- Compare predictions across several models

## Information

**DeePMD-kit Python Inference at a glance**

|  |  |
| --- | --- |
| Kind | Skill |
| Publisher | [DeepModeling](/@deepmodeling) |
| Category | [Data & Analytics](/category/data) |
| Works with | Agent Skills - an open standard supported by 40+ agents |
| Version | 1.0 |
| Size | 9 KB |
| Licence | LGPL-3.0 |
| Repository | [deepmodeling/deepmd-kit](https://github.com/deepmodeling/deepmd-kit/tree/99c1ece2e5087c77267fba4ca84932b53621e42c/skills/deepmd-python-inference) |
| GitHub stars | 2,017 (as of Nov 2026) |
| Installs | 9, counted by skills.sh (Nov 2026) |

## Security report

**Verified.** AIR scanned this exact version of DeePMD-kit Python Inference and flagged nothing. AIR's verdict: **safe**.

**What DeePMD-kit Python Inference's check was run against**

|  |  |
| --- | --- |
| Commit | 99c1ece2e5087c77267fba4ca84932b53621e42c |
| Content hash | ada4971c3164c8aa35b0b48c37dafe9f679fa49393f797053de3a502ba19e086 |
| Files read | [Browse the files at this exact commit](https://github.com/deepmodeling/deepmd-kit/blob/99c1ece2e5087c77267fba4ca84932b53621e42c/skills/deepmd-python-inference/SKILL.md) |

A scan is named by the exact content it read, not by a version number. A different version is a different artifact, and nothing here applies to a version AIR has not scanned.

[Read the full security report for DeePMD-kit Python Inference](/security/deepmd-python-inference)

## About DeePMD-kit Python Inference

This covers running Python inference with DeePMD-kit models through the DeepPot API: loading a trained or frozen model, or one of the built-in pretrained ones, and predicting energy, force and virial for atomic configurations.

It also covers evaluating descriptors and calculating model deviation between several models, so you can see where they disagree.

For scoring a model against labeled data in bulk, it covers the DeePMD-kit test command as well.

## What's inside

- SKILL.md - instructions

## Questions

### Is DeePMD-kit Python Inference safe to install?

AIR scanned this exact version of DeePMD-kit Python Inference and flagged nothing. AIR's verdict: safe. The verdict is named by the content that was read, at commit 99c1ece2e508, so it cannot drift onto a version nobody scanned. The full report is at https://airmarket.ai/security/deepmd-python-inference.

### How do I install DeePMD-kit Python Inference?

Open https://airmarket.ai/app/deepmd-python-inference on Air Market and use the install action: Air Market hands Claude a prompt naming this exact skill, and Claude sets it up. Source, pinned to the exact commit this listing describes: https://github.com/deepmodeling/deepmd-kit/tree/99c1ece2e5087c77267fba4ca84932b53621e42c/skills/deepmd-python-inference. Install from that link, not the branch.

## Related on Air Market

- [More Data & Analytics listings](/category/data)
- [Everything by DeepModeling](/@deepmodeling)

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Canonical URL: <https://airmarket.ai/app/deepmd-python-inference>