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) | 16.657 | 6.648 | 17.396 | 90.00 | 100.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 16.389 | 7.227 | 17.011 | 90.00 | 101.53 | 90.00 | -1315.717 eV | 2.16% | Download CIF |
| MACE-OFF | P21 (4) | 16.238 | 6.624 | 17.169 | 90.00 | 99.27 | 90.00 | -153702.129 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 16.691 | 6.730 | 17.451 | 90.00 | 100.74 | 90.00 | -1306.300 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 16.205 | 7.445 | 16.426 | 90.00 | 98.15 | 90.00 | -1315.820 eV | 3.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 16.193 | 6.662 | 17.158 | 90.00 | 99.43 | 90.00 | -153702.135 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 16.705 | 6.729 | 17.547 | 90.00 | 101.02 | 90.00 | -1306.255 eV | 0.42% | 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.