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 (4) | 6.330 | 11.183 | 14.163 | 90.00 | 94.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.113 | 10.960 | 13.888 | 90.00 | 94.53 | 90.00 | -693.799 eV | 1.23% | Download CIF |
| MACE-OFF | P21 (4) | 6.185 | 11.007 | 13.767 | 90.00 | 93.80 | 90.00 | -70084.530 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21 (4) | 6.318 | 11.163 | 14.149 | 90.00 | 94.43 | 90.00 | -689.731 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 6.065 | 10.954 | 13.899 | 90.00 | 94.73 | 90.00 | -693.765 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.198 | 11.008 | 13.897 | 90.00 | 94.47 | 90.00 | -70084.437 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 6.276 | 11.103 | 14.114 | 90.00 | 94.95 | 90.00 | -689.672 eV | 0.37% | 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.