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) | 9.617 | 10.209 | 12.978 | 90.00 | 113.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.669 | 10.186 | 12.429 | 90.00 | 115.14 | 90.00 | -784.601 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.510 | 10.208 | 12.481 | 90.00 | 115.69 | 90.00 | -88952.227 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.593 | 10.203 | 12.793 | 90.00 | 113.78 | 90.00 | -779.530 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.180 | 9.830 | 12.394 | 90.00 | 117.40 | 90.00 | -784.610 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.819 | 9.964 | 12.521 | 90.00 | 116.97 | 90.00 | -88952.234 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.239 | 9.951 | 12.817 | 90.00 | 118.96 | 90.00 | -779.442 eV | 2.22% | 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.