# adamlaho/molcryst architecture

> Architecture diagram of the GitHub repository adamlaho/molcryst, generated by GitDiagram from its file tree, README and a sample of source files (last updated 2026-09-28). It is an AI-made overview: check details against the source.

- Interactive diagram: https://gitdiagram.com/adamlaho/molcryst
- Repository: https://github.com/adamlaho/molcryst
- Video tour (about a minute): https://gitdiagram.com/adamlaho/molcryst/video

## Overview

MolCryst-MLIPs is a published collection of fine-tuned interatomic-potential models and datasets for molecular crystals, rather than a software runtime. The documented use path is to obtain a compound-specific model and run simulations through AMLP-Analysis or the MACE calculator. Training and validation are also important product stages. The tree contains only README.md, so paths and relationships below reflect documented capabilities; implementation details and internal wiring are unavailable.

Main entry points: [`README.md`](https://github.com/adamlaho/molcryst/blob/main/README.md) (Crystal models)

## Diagram (Mermaid)

```mermaid
flowchart TD

subgraph group_resources["Model resources"]
  node_models["Crystal models<br/>[README.md]"]
  node_datasets["Train/valid data<br/>[README.md]"]
end

subgraph group_training["Model development"]
  node_reference["DFT reference data<br/>[README.md]"]
  node_foundation["MACE-MH1<br/>[README.md]"]
  node_finetuning["Two-stage training<br/>[README.md]"]
  node_validation["Model validation<br/>[README.md]"]
end

subgraph group_use["Simulation use"]
  node_amlp["AMLP-Analysis<br/>[README.md]"]
  node_mace["MACE calculator<br/>[README.md]"]
  node_simulation["Crystal simulations<br/>[README.md]"]
end

node_user(("Researcher"))
node_hosting["Hugging Face"]

node_hosting -->|"hosts"| node_models
node_hosting -->|"hosts"| node_datasets
node_reference -->|"produces"| node_datasets
node_foundation -->|"fine-tuned by"| node_finetuning
node_datasets -->|"trains"| node_finetuning
node_finetuning -->|"produces"| node_models
node_models -->|"evaluated by"| node_validation
node_user -->|"downloads"| node_hosting
node_user -->|"runs"| node_amlp
node_models -->|"configured in"| node_amlp
node_amlp -->|"runs"| node_simulation
node_user -.->|"configures"| node_mace
node_models -.->|"loaded by"| node_mace
node_mace -.->|"calculates"| node_simulation

click node_models "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_datasets "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_reference "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_foundation "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_finetuning "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_validation "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_amlp "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_mace "https://github.com/adamlaho/molcryst/blob/main/README.md"
click node_simulation "https://github.com/adamlaho/molcryst/blob/main/README.md"

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classDef toneBlue fill:#dbeafe,stroke:#2563eb,stroke-width:1.5px,color:#172554
classDef toneAmber fill:#fef3c7,stroke:#d97706,stroke-width:1.5px,color:#78350f
classDef toneMint fill:#dcfce7,stroke:#16a34a,stroke-width:1.5px,color:#14532d
classDef toneRose fill:#ffe4e6,stroke:#e11d48,stroke-width:1.5px,color:#881337
classDef toneIndigo fill:#e0e7ff,stroke:#4f46e5,stroke-width:1.5px,color:#312e81
classDef toneTeal fill:#ccfbf1,stroke:#0f766e,stroke-width:1.5px,color:#134e4a
class node_models,node_datasets toneBlue
class node_reference,node_foundation,node_finetuning,node_validation toneAmber
class node_amlp,node_mace,node_simulation toneMint
class node_user,node_hosting toneIndigo
```

## Components

### Model resources

- [Crystal models](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`
- [Train/valid data](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`

### Model development

- [DFT reference data](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`
- [MACE-MH1](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`
- [Two-stage training](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`
- [Model validation](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`

### Simulation use

- [AMLP-Analysis](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`
- [MACE calculator](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`
- [Crystal simulations](https://github.com/adamlaho/molcryst/blob/main/README.md): `README.md`

### Other components

- **Researcher**
- **Hugging Face**

## Connections

- Hugging Face → Crystal models: hosts
- Hugging Face → Train/valid data: hosts
- DFT reference data → Train/valid data: produces
- MACE-MH1 → Two-stage training: fine-tuned by
- Train/valid data → Two-stage training: trains
- Two-stage training → Crystal models: produces
- Crystal models → Model validation: evaluated by
- Researcher → Hugging Face: downloads
- Researcher → AMLP-Analysis: runs
- Crystal models → AMLP-Analysis: configured in
- AMLP-Analysis → Crystal simulations: runs
- Researcher → MACE calculator: configures
- Crystal models → MACE calculator: loaded by
- MACE calculator → Crystal simulations: calculates