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) | 10.647 | 6.051 | 35.119 | 90.00 | 97.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.621 | 6.036 | 35.083 | 90.00 | 97.98 | 90.00 | -1482.022 eV | 0.12% | Download CIF |
| MACE-OFF | P21/c (14) | 10.309 | 5.827 | 35.501 | 90.00 | 96.40 | 90.00 | -162230.054 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 10.649 | 6.053 | 35.143 | 90.00 | 97.77 | 90.00 | -1477.465 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.607 | 6.038 | 34.911 | 90.00 | 98.76 | 90.00 | -1482.042 eV | 0.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.143 | 5.805 | 35.771 | 90.00 | 95.16 | 90.00 | -162230.010 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.330 | 5.889 | 35.944 | 90.00 | 95.10 | 90.00 | -1477.335 eV | 1.58% | 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.