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) | 25.930 | 10.723 | 13.646 | 90.00 | 120.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.287 | 10.706 | 13.650 | 90.00 | 121.52 | 90.00 | -2238.350 eV | 0.51% | Download CIF |
| MACE-OFF | C2/c (15) | 25.560 | 10.415 | 13.268 | 90.00 | 120.17 | 90.00 | -252921.152 kJ/mol | 1.24% | Download CIF |
| UMA Best | C2/c (15) | 25.934 | 10.725 | 13.648 | 90.00 | 120.83 | 90.00 | -2230.836 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.968 | 10.860 | 13.747 | 90.00 | 122.63 | 90.00 | -2238.525 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.898 | 10.331 | 13.334 | 90.00 | 119.95 | 90.00 | -252921.088 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.000 | 10.586 | 13.494 | 90.00 | 120.14 | 90.00 | -2230.796 eV | 0.51% | 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.