HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 6.209 | 5.023 | 10.457 | 90.00 | 95.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.019 | 5.028 | 10.493 | 90.00 | 95.72 | 90.00 | -216.498 eV | 0.62% | Download CIF |
| MACE-OFF | P21 (4) | 6.273 | 5.112 | 9.893 | 90.00 | 96.30 | 90.00 | -29958.850 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21 (4) | 6.227 | 5.041 | 10.486 | 90.00 | 95.35 | 90.00 | -215.855 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 5.921 | 5.071 | 10.583 | 90.00 | 95.30 | 90.00 | -216.503 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.417 | 5.003 | 9.877 | 90.00 | 97.69 | 90.00 | -29958.852 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21 (4) | 6.231 | 5.041 | 10.493 | 90.00 | 95.42 | 90.00 | -215.843 eV | 0.18% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.