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) | 8.511 | 8.158 | 27.118 | 90.00 | 93.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.199 | 8.133 | 27.103 | 90.00 | 95.23 | 90.00 | -1234.247 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.406 | 8.063 | 26.876 | 90.00 | 93.32 | 90.00 | -113032.381 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 8.512 | 8.161 | 27.125 | 90.00 | 93.29 | 90.00 | -1230.344 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.248 | 8.152 | 27.015 | 90.00 | 92.45 | 90.00 | -1233.627 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.212 | 8.155 | 26.741 | 90.00 | 91.84 | 90.00 | -113032.129 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.341 | 8.289 | 26.956 | 90.00 | 91.59 | 90.00 | -1230.031 eV | 0.86% | 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.