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) | 27.633 | 11.435 | 16.853 | 90.00 | 124.67 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.898 | 11.052 | 16.320 | 90.00 | 124.22 | 90.00 | -2758.052 eV | 1.57% | Download CIF |
| MACE-OFF | C2/c (15) | 27.153 | 11.337 | 16.640 | 90.00 | 124.23 | 90.00 | -311752.536 kJ/mol | 0.68% | Download CIF |
| UMA Best | C2/c (15) | 27.461 | 11.447 | 16.779 | 90.00 | 124.52 | 90.00 | -2749.404 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.740 | 10.971 | 16.243 | 90.00 | 123.32 | 90.00 | -2757.988 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.499 | 11.141 | 16.771 | 90.00 | 123.78 | 90.00 | -311753.072 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.249 | 11.272 | 16.812 | 90.00 | 124.45 | 90.00 | -2749.299 eV | 0.53% | 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.