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 | P21/c (14) | 7.242 | 16.688 | 7.209 | 90.00 | 114.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.942 | 16.172 | 7.255 | 90.00 | 113.23 | 90.00 | -526.103 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.200 | 16.487 | 7.201 | 90.00 | 114.18 | 90.00 | -66055.197 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 7.248 | 16.716 | 7.212 | 90.00 | 114.09 | 90.00 | -525.428 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.957 | 16.028 | 7.629 | 90.00 | 117.91 | 90.00 | -526.151 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.239 | 16.440 | 7.290 | 90.00 | 116.17 | 90.00 | -66055.066 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.184 | 16.581 | 7.198 | 90.00 | 115.84 | 90.00 | -525.400 eV | 0.43% | 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.