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) | 8.999 | 10.260 | 25.821 | 90.00 | 100.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.457 | 10.119 | 25.760 | 90.00 | 98.63 | 90.00 | -1539.121 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 8.780 | 10.147 | 25.395 | 90.00 | 100.64 | 90.00 | -176052.329 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 8.962 | 10.251 | 25.723 | 90.00 | 100.30 | 90.00 | -1533.654 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.327 | 10.092 | 25.886 | 90.00 | 99.75 | 90.00 | -1539.370 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.674 | 10.122 | 26.097 | 90.00 | 102.40 | 90.00 | -176052.217 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.802 | 10.157 | 26.326 | 90.00 | 101.95 | 90.00 | -1533.613 eV | 0.99% | 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.