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) | 15.238 | 4.590 | 21.636 | 90.00 | 129.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.486 | 4.550 | 21.690 | 90.00 | 130.51 | 90.00 | -802.174 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 15.341 | 4.301 | 21.625 | 90.00 | 130.80 | 90.00 | -87208.135 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 15.191 | 4.570 | 21.556 | 90.00 | 129.56 | 90.00 | -799.766 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.592 | 4.479 | 21.962 | 90.00 | 131.51 | 90.00 | -802.158 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.402 | 4.314 | 21.967 | 90.00 | 132.18 | 90.00 | -87208.075 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.050 | 4.663 | 21.704 | 90.00 | 130.70 | 90.00 | -799.704 eV | 0.65% | 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.