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) | 24.234 | 8.052 | 17.783 | 90.00 | 127.64 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.889 | 8.046 | 17.548 | 90.00 | 126.44 | 90.00 | -1809.848 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 24.134 | 7.813 | 17.553 | 90.00 | 127.55 | 90.00 | -211981.542 kJ/mol | 0.79% | Download CIF |
| UMA Best | C2/c (15) | 24.239 | 8.054 | 17.786 | 90.00 | 127.64 | 90.00 | -1803.052 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.750 | 8.025 | 17.563 | 90.00 | 126.15 | 90.00 | -1809.875 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.175 | 8.221 | 17.783 | 90.00 | 128.70 | 90.00 | -211981.105 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.317 | 8.416 | 17.903 | 90.00 | 127.44 | 90.00 | -1802.547 eV | 1.51% | 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.