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) | 5.375 | 10.329 | 21.761 | 90.00 | 95.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.173 | 10.497 | 22.010 | 90.00 | 96.57 | 90.00 | -787.804 eV | 1.22% | Download CIF |
| MACE-OFF | P21 (4) | 5.180 | 10.322 | 21.387 | 90.00 | 94.57 | 90.00 | -94624.907 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 5.376 | 10.331 | 21.773 | 90.00 | 95.12 | 90.00 | -785.394 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 5.148 | 10.563 | 21.735 | 90.00 | 96.25 | 90.00 | -787.839 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.172 | 10.320 | 21.365 | 90.00 | 94.93 | 90.00 | -94624.915 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 5.348 | 10.379 | 21.714 | 90.00 | 95.10 | 90.00 | -785.326 eV | 0.20% | 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.