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) | 15.022 | 7.495 | 15.957 | 90.00 | 104.51 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.340 | 7.407 | 15.986 | 90.00 | 102.16 | 90.00 | -1157.289 eV | 1.20% | Download CIF |
| MACE-OFF | C2/c (15) | 14.830 | 7.215 | 15.649 | 90.00 | 103.61 | 90.00 | -156850.440 kJ/mol | 1.24% | Download CIF |
| UMA Best | C2/c (15) | 15.025 | 7.494 | 15.968 | 90.00 | 104.51 | 90.00 | -1151.900 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.338 | 7.404 | 15.989 | 90.00 | 102.14 | 90.00 | -1157.288 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.853 | 7.209 | 15.650 | 90.00 | 103.27 | 90.00 | -156850.443 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.987 | 7.290 | 15.954 | 90.00 | 103.65 | 90.00 | -1151.881 eV | 0.58% | 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.