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) | 7.607 | 10.312 | 15.335 | 90.00 | 100.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.733 | 9.903 | 14.965 | 90.00 | 98.68 | 90.00 | -762.930 eV | 1.47% | Download CIF |
| MACE-OFF | P21 (4) | 7.465 | 10.154 | 15.240 | 90.00 | 100.45 | 90.00 | -98900.198 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 7.624 | 10.319 | 15.351 | 90.00 | 100.16 | 90.00 | -760.625 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 8.165 | 10.106 | 15.096 | 90.00 | 104.55 | 90.00 | -762.528 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.543 | 10.370 | 15.145 | 90.00 | 104.20 | 90.00 | -98900.135 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 7.791 | 10.407 | 15.580 | 90.00 | 104.20 | 90.00 | -760.564 eV | 1.20% | 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.