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) | 18.695 | 10.752 | 15.422 | 90.00 | 125.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.326 | 10.819 | 13.926 | 90.00 | 123.47 | 90.00 | -1660.886 eV | 2.20% | Download CIF |
| MACE-OFF | C2/c (15) | 18.088 | 10.660 | 14.774 | 90.00 | 124.01 | 90.00 | -201799.745 kJ/mol | 1.48% | Download CIF |
| UMA Best | C2/c (15) | 18.520 | 10.700 | 15.475 | 90.00 | 125.52 | 90.00 | -1654.236 eV | 0.33% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.392 | 8.823 | 15.323 | 90.00 | 117.11 | 90.00 | -1658.265 eV | 5.35% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.282 | 8.906 | 15.286 | 90.00 | 120.91 | 90.00 | -201796.992 kJ/mol | 4.81% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.968 | 10.426 | 15.820 | 90.00 | 126.42 | 90.00 | -1653.897 eV | 1.30% | 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.