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) | 7.977 | 5.762 | 15.339 | 90.00 | 93.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.532 | 5.301 | 14.891 | 90.00 | 93.71 | 90.00 | -454.040 eV | 2.76% | Download CIF |
| MACE-OFF | P21 (4) | 7.471 | 4.989 | 15.611 | 90.00 | 96.62 | 90.00 | -47209.971 kJ/mol | 3.85% | Download CIF |
| UMA Best | P21 (4) | 7.925 | 5.686 | 15.402 | 90.00 | 93.77 | 90.00 | -452.135 eV | 0.40% | Download CIF |
| GAFF+MACE | P21 (4) | 7.592 | 5.352 | 15.113 | 90.00 | 93.33 | 90.00 | -453.717 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.696 | 5.617 | 15.199 | 90.00 | 93.18 | 90.00 | -47909.480 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21 (4) | 7.908 | 5.671 | 15.407 | 90.00 | 93.79 | 90.00 | -452.134 eV | 0.48% | 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.