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 | C2/c (15) | 31.051 | 5.421 | 20.725 | 90.00 | 121.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.271 | 5.193 | 20.977 | 90.00 | 122.16 | 90.00 | -2120.613 eV | 1.66% | Download CIF |
| MACE-OFF | C2/c (15) | 30.693 | 5.295 | 20.247 | 90.00 | 120.67 | 90.00 | -256210.475 kJ/mol | 1.00% | Download CIF |
| UMA Best | C2/c (15) | 31.428 | 5.390 | 20.812 | 90.00 | 121.30 | 90.00 | -2115.695 eV | 0.39% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.298 | 5.037 | 21.185 | 90.00 | 123.06 | 90.00 | -2120.729 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.867 | 5.261 | 20.320 | 90.00 | 121.00 | 90.00 | -256210.442 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.115 | 5.292 | 21.085 | 90.00 | 122.75 | 90.00 | -2115.399 eV | 1.41% | 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.