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) | 22.784 | 3.831 | 21.729 | 90.00 | 100.13 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.975 | 3.714 | 22.546 | 90.00 | 103.50 | 90.00 | -1272.501 eV | 2.04% | Download CIF |
| MACE-OFF | C2/c (15) | 22.521 | 3.755 | 21.009 | 90.00 | 100.57 | 90.00 | -144690.095 kJ/mol | 1.11% | Download CIF |
| UMA Best | C2/c (15) | 22.792 | 3.831 | 21.732 | 90.00 | 100.13 | 90.00 | -1265.819 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.987 | 3.715 | 22.527 | 90.00 | 103.52 | 90.00 | -1272.491 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.623 | 3.799 | 20.741 | 90.00 | 100.77 | 90.00 | -144690.072 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.027 | 3.875 | 21.164 | 90.00 | 99.53 | 90.00 | -1265.743 eV | 0.86% | 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.