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 | P-1 (2) | 10.609 | 11.110 | 15.126 | 104.59 | 106.96 | 93.19 | - | - | Download CIF |
| MACE | P-1 (2) | 10.270 | 10.592 | 15.365 | 102.75 | 107.15 | 94.65 | -1118.972 eV | 1.90% | Download CIF |
| MACE-OFF | P-1 (2) | 10.505 | 10.921 | 14.619 | 103.33 | 107.99 | 93.83 | -123818.690 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 10.612 | 11.111 | 15.127 | 104.59 | 106.96 | 93.20 | -1114.725 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.355 | 10.466 | 15.472 | 102.05 | 107.91 | 94.27 | -1118.944 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.556 | 11.177 | 14.238 | 104.64 | 106.50 | 95.40 | -123818.678 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.642 | 11.238 | 14.893 | 105.46 | 105.38 | 95.42 | -1114.723 eV | 0.93% | 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.