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 | P-1 (2) | 7.573 | 12.708 | 13.413 | 116.99 | 96.79 | 94.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.453 | 12.526 | 13.408 | 117.73 | 97.89 | 91.17 | -752.894 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 7.274 | 12.681 | 13.266 | 117.26 | 98.32 | 92.39 | -83291.440 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 7.578 | 12.716 | 13.423 | 116.98 | 96.80 | 94.49 | -751.139 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.918 | 11.540 | 13.093 | 66.31 | 73.81 | 82.43 | -752.899 eV | 10.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.932 | 11.610 | 13.023 | 65.13 | 74.73 | 78.97 | -83291.317 kJ/mol | 11.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.261 | 11.589 | 13.497 | 65.03 | 72.86 | 79.08 | -750.962 eV | 11.54% | 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.