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) | 8.367 | 7.086 | 19.534 | 90.00 | 93.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.328 | 6.793 | 20.221 | 90.00 | 94.16 | 90.00 | -792.081 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 8.327 | 7.068 | 19.230 | 90.00 | 93.38 | 90.00 | -101600.305 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21 (4) | 8.374 | 7.090 | 19.550 | 90.00 | 93.28 | 90.00 | -789.433 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.194 | 6.710 | 20.636 | 90.00 | 92.80 | 90.00 | -792.078 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.242 | 7.203 | 18.911 | 90.00 | 93.87 | 90.00 | -101600.324 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 8.298 | 7.150 | 19.706 | 90.00 | 91.42 | 90.00 | -789.428 eV | 0.61% | 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.