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) | 8.315 | 10.410 | 10.423 | 90.00 | 106.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.155 | 10.127 | 9.633 | 90.00 | 106.20 | 90.00 | -593.751 eV | 2.06% | Download CIF |
| MACE-OFF | P21 (4) | 7.971 | 10.307 | 10.154 | 90.00 | 103.94 | 90.00 | -78791.212 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21 (4) | 8.302 | 10.376 | 10.391 | 90.00 | 106.39 | 90.00 | -592.443 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 8.112 | 10.115 | 9.611 | 90.00 | 107.34 | 90.00 | -593.443 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.209 | 10.321 | 10.080 | 90.00 | 107.76 | 90.00 | -78790.899 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21 (4) | 8.337 | 10.251 | 10.393 | 90.00 | 107.93 | 90.00 | -592.261 eV | 0.49% | 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.