Chem Sorption Relax

chem-sorption-relax

Goal

To process porous frameworks (e.g., MOFs, COFs) for downstream molecular sorption calculations. It checks if the unit cell's interplanar distances are large enough (usually ≥ 12 Å for typical gases) to avoid self-interaction of gas molecules across periodic boundaries. If not, it builds an appropriate supercell. Finally, it uses a standard Machine Learning Interatomic Potential (MLIP) workflow to relax the structure.

Prerequisites

• Input: A framework structure in CIF (or XYZ) format.
• MLIP MCP Tool: A relaxation tool such as mcp_fairchem_relax_structure, mcp_mace_relax_structure, or mcp_matgl_relax_structure.
• Conda environment: base-agent for the supercell builder logic, followed by the specific environment for the chosen MLIP (e.g., fairchem-agent).

Instructions

1. Build Supercell (if necessary): Determine if the input framework needs to be expanded. Use the provided utility to read the input CIF, check interplanar distances, build a supercell if they are below the threshold, and save the result.

# Env: base-agent
python .agents/skills/chem-sorption-relax/scripts/build_supercell.py \
    --structure path/to/framework.cif \
    --min-plane-dist 12.0 \
    --output-cif ./out/framework_supercell.cif

[!TIP] If the script output indicates a 1x1x1 supercell was created (i.e. no expansion needed), you can just use your original CIF or the output CIF, as they will be identical.

2. Relax the Framework: Relax the output structure using the MCP server environment. Ensure that the correct MLIP is loaded first.

# Env: fairchem-agent (via MCP server)
mcp_fairchem_load_model(
    model_name="uma-s-1p2",
    device="auto"
)

mcp_fairchem_relax_structure(
    structure_data="./out/framework_supercell.cif",
    fmax=0.05,
    steps=500,
    optimizer="LBFGS",
    relax_cell=True,
    output_dir="./out/relaxed_framework"
)

relax_structure.py Parameters

• --structure: Path to input CIF or XYZ.
• --name: Identifier used in output filenames.
• --calculator: Backend MLIP (fairchem, mace, matgl).
• --model-name: Named model (e.g. uma-s-1p2) or full path to checkpoint.
• --task-name: Multi-task head (omol, omat, odac, oc20, omc).
• --optimizer: LBFGS (default) or FIRE.
• --fmax: Force convergence threshold in eV/Å (default: 0.05).
• --steps: Maximum optimizer steps (default: 500).
• --relax-cell: Relax unit cell (default: True). Use --fixed-cell to fix cell.
• --output-dir: Directory to save <name>.relaxed.cif and relax_results.json.

3. Proceed to downstream tasks: The relaxed CIF file (e.g. ./out/relaxed_framework/<name>.relaxed.cif) from step 2 is now ready for use in chem-sorption-widom and chem-sorption-gcmc.

Examples

Full workflow:

1. Build supercell:

# Env: base-agent
python .agents/skills/chem-sorption-relax/scripts/build_supercell.py \
    --structure my_cof.cif \
    --min-plane-dist 12.0 \
    --output-cif ./results/COF-1_supercell.cif

2. Relax with UMA-S-1p2 via MCP Tool:

mcp_fairchem_load_model(
    model_name="uma-s-1p2",
    device="auto"
)

mcp_fairchem_relax_structure(
    structure_data="./results/COF-1_supercell.cif",
    fmax=0.05,
    steps=500,
    optimizer="LBFGS",
    output_dir="./results/relaxed"
)

Constraints

• Input Structure: The initial framework should be somewhat reasonable; highly distorted structures might fail during relaxation.
• Minimum Distance: The --min-plane-dist should be at least 2 × (cut-off radius) of the probe gas interaction length (typically 12 Å for CO2 or N2).

Authors: Artur Lyssenko, Sauradeep Majumdar Contact: GitHub @arturlyssenko12, GitHub @sauradeep93