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) | 5.721 | 31.456 | 10.207 | 90.00 | 98.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.270 | 32.700 | 10.343 | 90.00 | 97.63 | 90.00 | -1231.278 eV | 2.30% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.711 | 31.423 | 10.187 | 90.00 | 98.54 | 90.00 | -162417.161 kJ/mol | 0.09% | Download CIF |
| UMA | P21/c (14) | 5.743 | 31.880 | 10.236 | 90.00 | 98.55 | 90.00 | -1229.848 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.258 | 32.540 | 10.399 | 90.00 | 97.22 | 90.00 | -1231.164 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.700 | 31.222 | 10.181 | 90.00 | 97.65 | 90.00 | -162417.202 kJ/mol | 0.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.734 | 32.038 | 10.250 | 90.00 | 98.74 | 90.00 | -1229.872 eV | 0.42% | 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.