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/c (14) | 4.469 | 13.268 | 18.505 | 90.00 | 97.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.579 | 12.665 | 18.478 | 90.00 | 100.35 | 90.00 | -772.429 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 4.426 | 13.064 | 18.315 | 90.00 | 97.16 | 90.00 | -87075.605 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 4.461 | 13.200 | 18.455 | 90.00 | 97.30 | 90.00 | -769.790 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.717 | 12.629 | 18.059 | 90.00 | 100.56 | 90.00 | -772.447 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.402 | 13.104 | 18.373 | 90.00 | 96.62 | 90.00 | -87075.589 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.448 | 13.206 | 18.435 | 90.00 | 96.54 | 90.00 | -769.774 eV | 0.31% | 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.