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) | 6.561 | 12.282 | 25.088 | 88.58 | 87.42 | 82.26 | - | - | Download CIF |
| MACE | P-1 (2) | 6.487 | 11.893 | 25.099 | 89.04 | 86.76 | 82.47 | -1379.706 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 6.499 | 11.910 | 24.783 | 88.25 | 86.45 | 83.05 | -174252.471 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 6.563 | 12.286 | 25.099 | 88.58 | 87.41 | 82.26 | -1371.244 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.494 | 26.320 | 12.289 | 90.00 | 116.38 | 90.00 | -1380.986 eV | 31.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.739 | 24.881 | 12.235 | 90.00 | 113.41 | 90.00 | -174252.466 kJ/mol | 29.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.987 | 25.257 | 12.443 | 90.00 | 114.62 | 90.00 | -1370.959 eV | 30.46% | 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.