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) | 27.494 | 8.662 | 15.581 | 90.00 | 121.81 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.153 | 8.651 | 15.689 | 90.00 | 120.87 | 90.00 | -2183.290 eV | 0.43% | Download CIF |
| MACE-OFF | C2/c (15) | 26.990 | 8.968 | 15.084 | 90.00 | 123.80 | 90.00 | -272529.522 kJ/mol | 1.61% | Download CIF |
| UMA Best | C2/c (15) | 27.590 | 8.690 | 15.623 | 90.00 | 121.84 | 90.00 | -2177.207 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.117 | 9.302 | 15.980 | 90.00 | 123.29 | 90.00 | -2183.851 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.724 | 9.127 | 15.045 | 90.00 | 124.24 | 90.00 | -272529.758 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.967 | 9.192 | 15.596 | 90.00 | 123.43 | 90.00 | -2176.803 eV | 1.51% | 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.