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) | 4.451 | 9.520 | 6.340 | 90.00 | 115.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.236 | 9.593 | 6.402 | 90.00 | 114.00 | 90.00 | -150.808 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 4.437 | 9.578 | 5.888 | 90.00 | 116.69 | 90.00 | -24394.961 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 4.522 | 9.334 | 6.459 | 90.00 | 116.59 | 90.00 | -151.737 eV | 0.98% | Download CIF |
| GAFF+MACE | P21 (4) | 3.863 | 10.118 | 6.187 | 90.00 | 99.03 | 90.00 | -150.814 eV | 5.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.288 | 9.546 | 6.111 | 90.00 | 108.23 | 90.00 | -24394.907 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21 (4) | 4.311 | 9.376 | 6.251 | 90.00 | 102.75 | 90.00 | -151.721 eV | 2.22% | 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.