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) | 6.208 | 5.097 | 10.672 | 90.00 | 95.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.001 | 5.040 | 10.515 | 90.00 | 95.63 | 90.00 | -216.499 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 6.246 | 5.065 | 10.053 | 90.00 | 96.47 | 90.00 | -29958.847 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 6.161 | 5.061 | 10.560 | 90.00 | 95.18 | 90.00 | -215.857 eV | 0.42% | Download CIF |
| GAFF+MACE | P21 (4) | 5.923 | 5.067 | 10.586 | 90.00 | 95.33 | 90.00 | -216.502 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.418 | 5.001 | 9.880 | 90.00 | 97.71 | 90.00 | -29958.852 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21 (4) | 6.169 | 5.055 | 10.539 | 90.00 | 95.27 | 90.00 | -215.847 eV | 0.45% | 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.