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) | 5.592 | 21.340 | 9.719 | 90.00 | 96.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.444 | 20.642 | 9.395 | 90.00 | 94.03 | 90.00 | -712.178 eV | 1.74% | Download CIF |
| MACE-OFF | P21 (4) | 5.458 | 20.954 | 9.643 | 90.00 | 96.91 | 90.00 | -94403.562 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 5.594 | 21.349 | 9.726 | 90.00 | 96.22 | 90.00 | -709.817 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.425 | 20.244 | 9.537 | 90.00 | 92.59 | 90.00 | -712.173 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.420 | 20.144 | 9.871 | 90.00 | 94.56 | 90.00 | -94403.397 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21 (4) | 5.563 | 20.091 | 9.973 | 90.00 | 93.65 | 90.00 | -709.550 eV | 1.73% | 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.