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) | 9.528 | 5.563 | 30.781 | 90.00 | 100.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.420 | 5.667 | 30.672 | 90.00 | 99.17 | 90.00 | -1117.130 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 9.209 | 5.427 | 30.200 | 90.00 | 99.19 | 90.00 | -124728.183 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 9.531 | 5.565 | 30.792 | 90.00 | 100.22 | 90.00 | -1110.740 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.373 | 5.731 | 33.511 | 90.00 | 97.87 | 90.00 | -1116.278 eV | 4.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.547 | 5.415 | 33.298 | 90.00 | 98.23 | 90.00 | -124727.717 kJ/mol | 3.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.643 | 5.612 | 34.004 | 90.00 | 99.17 | 90.00 | -1110.444 eV | 3.54% | 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.