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) | 10.914 | 7.502 | 11.151 | 90.00 | 112.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.701 | 7.492 | 11.303 | 90.00 | 115.27 | 90.00 | -559.386 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 10.665 | 7.366 | 10.976 | 90.00 | 111.87 | 90.00 | -71384.714 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 10.924 | 7.512 | 11.168 | 90.00 | 112.92 | 90.00 | -557.089 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 10.691 | 7.581 | 11.236 | 90.00 | 114.89 | 90.00 | -559.333 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.603 | 7.628 | 10.780 | 90.00 | 112.62 | 90.00 | -71384.646 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 10.730 | 7.793 | 11.007 | 90.00 | 113.41 | 90.00 | -557.040 eV | 1.19% | 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.