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) | 9.637 | 15.251 | 9.109 | 90.00 | 96.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.210 | 14.738 | 8.846 | 90.00 | 96.30 | 90.00 | -810.497 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 9.503 | 14.937 | 8.611 | 90.00 | 95.99 | 90.00 | -103444.566 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 9.539 | 15.057 | 8.883 | 90.00 | 96.40 | 90.00 | -806.592 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.103 | 14.185 | 9.045 | 90.00 | 96.09 | 90.00 | -810.624 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.402 | 14.660 | 8.707 | 90.00 | 95.32 | 90.00 | -103444.617 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.511 | 14.727 | 9.136 | 90.00 | 96.91 | 90.00 | -806.482 eV | 0.85% | 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.