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) | 7.487 | 21.280 | 12.245 | 90.00 | 102.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.407 | 20.948 | 12.176 | 90.00 | 102.40 | 90.00 | -1296.837 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.381 | 21.035 | 11.968 | 90.00 | 102.54 | 90.00 | -150847.043 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 7.486 | 21.282 | 12.240 | 90.00 | 102.07 | 90.00 | -1293.891 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.430 | 20.857 | 12.238 | 90.00 | 104.15 | 90.00 | -1296.868 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.451 | 21.023 | 11.930 | 90.00 | 102.98 | 90.00 | -150847.078 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.606 | 21.231 | 11.924 | 90.00 | 99.15 | 90.00 | -1293.739 eV | 1.01% | 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.