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) | 15.547 | 7.714 | 13.352 | 90.00 | 107.42 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.725 | 7.186 | 13.570 | 90.00 | 115.58 | 90.00 | -998.079 eV | 2.36% | Download CIF |
| MACE-OFF | C2/c (15) | 15.072 | 7.639 | 13.045 | 90.00 | 108.26 | 90.00 | -128024.482 kJ/mol | 1.13% | Download CIF |
| UMA Best | C2/c (15) | 15.310 | 7.743 | 13.301 | 90.00 | 107.91 | 90.00 | -999.666 eV | 0.43% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.170 | 7.257 | 13.421 | 90.00 | 111.91 | 90.00 | -498.991 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.442 | 8.439 | 13.139 | 106.04 | 90.00 | 116.16 | -64012.222 kJ/mol | 16.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.523 | 8.574 | 13.466 | 105.48 | 90.00 | 116.02 | -499.839 eV | 16.06% | 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.