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) | 17.730 | 10.678 | 16.311 | 90.00 | 96.45 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.053 | 10.185 | 16.897 | 90.00 | 101.05 | 90.00 | -1995.844 eV | 2.43% | Download CIF |
| MACE-OFF | C2/c (15) | 15.596 | 10.570 | 15.642 | 90.00 | 100.62 | 90.00 | -234807.520 kJ/mol | 3.24% | Download CIF |
| UMA Best | C2/c (15) | 17.682 | 10.635 | 16.308 | 90.00 | 96.72 | 90.00 | -1995.416 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.360 | 10.412 | 16.281 | 90.00 | 99.99 | 90.00 | -1995.489 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.568 | 10.669 | 15.499 | 90.00 | 98.34 | 90.00 | -236938.753 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.633 | 10.727 | 16.150 | 90.00 | 97.45 | 90.00 | -1995.289 eV | 0.42% | 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.