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) | 3.703 | 12.463 | 11.989 | 90.00 | 101.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.683 | 12.145 | 11.818 | 90.00 | 103.79 | 90.00 | -374.285 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 3.580 | 12.345 | 11.823 | 90.00 | 99.74 | 90.00 | -54805.677 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 3.803 | 12.474 | 12.024 | 90.00 | 102.97 | 90.00 | -374.878 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.593 | 12.132 | 12.291 | 90.00 | 106.36 | 90.00 | -374.277 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.441 | 12.318 | 12.174 | 90.00 | 101.76 | 90.00 | -54805.671 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.802 | 12.433 | 12.184 | 90.00 | 103.83 | 90.00 | -374.872 eV | 0.93% | 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.