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) | 16.470 | 9.742 | 23.460 | 90.00 | 105.86 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.574 | 9.791 | 22.947 | 90.00 | 108.91 | 90.00 | -2357.246 eV | 0.84% | Download CIF |
| MACE-OFF | C2/c (15) | 15.924 | 9.621 | 23.302 | 90.00 | 107.66 | 90.00 | -272195.995 kJ/mol | 1.04% | Download CIF |
| UMA Best | C2/c (15) | 16.422 | 9.713 | 23.429 | 90.00 | 106.26 | 90.00 | -2351.231 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.007 | 9.464 | 22.586 | 90.00 | 110.74 | 90.00 | -2357.832 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.790 | 9.435 | 23.345 | 90.00 | 104.92 | 90.00 | -272196.136 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.174 | 9.478 | 23.561 | 90.00 | 103.20 | 90.00 | -2350.899 eV | 1.07% | 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.