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) | 20.936 | 9.468 | 12.335 | 90.00 | 100.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.379 | 9.025 | 12.746 | 90.00 | 101.16 | 90.00 | -1602.553 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 20.609 | 9.298 | 12.182 | 90.00 | 100.80 | 90.00 | -160886.255 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 20.939 | 9.469 | 12.338 | 90.00 | 100.79 | 90.00 | -1594.686 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.920 | 9.465 | 12.133 | 90.00 | 100.94 | 90.00 | -1602.063 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.791 | 9.399 | 12.113 | 90.00 | 101.43 | 90.00 | -160886.138 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.051 | 9.497 | 12.155 | 90.00 | 101.53 | 90.00 | -1594.580 eV | 0.45% | 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.