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) | 14.505 | 6.851 | 32.267 | 90.00 | 101.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.517 | 6.601 | 31.985 | 90.00 | 101.90 | 90.00 | -2154.713 eV | 0.84% | Download CIF |
| MACE-OFF | C2/c (15) | 13.807 | 6.674 | 31.260 | 90.00 | 100.57 | 90.00 | -228546.885 kJ/mol | 1.80% | Download CIF |
| UMA Best | C2/c (15) | 14.506 | 6.851 | 32.275 | 90.00 | 101.11 | 90.00 | -2145.191 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.337 | 6.545 | 32.134 | 90.00 | 102.08 | 90.00 | -2154.886 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.725 | 6.699 | 31.893 | 90.00 | 102.30 | 90.00 | -228546.677 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.479 | 6.969 | 32.740 | 90.00 | 102.75 | 90.00 | -2144.685 eV | 0.71% | 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.