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 | C2/c (15) | 40.882 | 10.277 | 19.331 | 90.00 | 117.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 39.822 | 10.374 | 18.755 | 90.00 | 117.70 | 90.00 | -4735.318 eV | 1.11% | Download CIF |
| MACE-OFF | C2/c (15) | 40.579 | 10.198 | 19.273 | 90.00 | 117.94 | 90.00 | -546629.312 kJ/mol | 0.30% | Download CIF |
| UMA Best | C2/c (15) | 40.885 | 10.278 | 19.333 | 90.00 | 117.94 | 90.00 | -4713.264 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 37.392 | 10.431 | 19.241 | 90.00 | 114.59 | 90.00 | -4733.536 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 40.261 | 10.163 | 19.175 | 90.00 | 118.32 | 90.00 | -546629.006 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | C2/c (15) | 40.819 | 10.330 | 19.291 | 90.00 | 118.04 | 90.00 | -4712.582 eV | 0.16% | 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.