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) | 10.097 | 5.492 | 22.444 | 90.00 | 102.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.000 | 5.273 | 21.968 | 90.00 | 102.26 | 90.00 | -793.534 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 9.877 | 5.245 | 22.009 | 90.00 | 101.81 | 90.00 | -87216.723 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 10.083 | 5.428 | 22.362 | 90.00 | 102.17 | 90.00 | -790.076 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 10.278 | 5.207 | 21.620 | 90.00 | 103.06 | 90.00 | -793.537 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.074 | 5.184 | 21.651 | 90.00 | 102.01 | 90.00 | -87216.756 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 10.517 | 5.256 | 22.028 | 90.00 | 102.18 | 90.00 | -790.009 eV | 1.75% | 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.