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) | 8.412 | 6.047 | 25.083 | 90.00 | 90.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.540 | 6.254 | 25.515 | 90.00 | 96.31 | 90.00 | -609.040 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.710 | 5.569 | 25.282 | 90.00 | 97.96 | 90.00 | -94643.297 kJ/mol | 3.55% | Download CIF |
| UMA Best | P21/c (14) | 8.441 | 5.997 | 25.110 | 90.00 | 91.06 | 90.00 | -829.601 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.921 | 6.004 | 26.133 | 90.00 | 94.07 | 90.00 | -831.406 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.022 | 5.857 | 25.669 | 90.00 | 91.65 | 90.00 | -95364.549 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.397 | 5.994 | 25.650 | 90.00 | 92.12 | 90.00 | -829.239 eV | 0.72% | 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.