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) | 8.531 | 19.256 | 13.411 | 90.00 | 93.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.310 | 18.781 | 13.121 | 90.00 | 93.08 | 90.00 | -1442.062 eV | 1.23% | Download CIF |
| MACE-OFF | P21 (4) | 8.392 | 18.813 | 13.202 | 90.00 | 93.17 | 90.00 | -159979.231 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 8.533 | 19.261 | 13.414 | 90.00 | 93.33 | 90.00 | -1433.318 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 8.329 | 18.847 | 13.020 | 90.00 | 93.01 | 90.00 | -1442.079 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.331 | 18.988 | 13.111 | 90.00 | 92.66 | 90.00 | -159979.237 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21 (4) | 8.508 | 19.838 | 13.270 | 90.00 | 93.45 | 90.00 | -1433.063 eV | 0.73% | 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.