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) | 7.107 | 14.453 | 15.679 | 90.00 | 114.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.546 | 13.958 | 15.488 | 90.00 | 118.28 | 90.00 | -957.749 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 6.942 | 14.518 | 15.268 | 90.00 | 113.18 | 90.00 | -134036.136 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 7.108 | 14.468 | 15.690 | 90.00 | 114.27 | 90.00 | -954.076 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.505 | 13.981 | 15.656 | 90.00 | 118.14 | 90.00 | -957.735 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.940 | 14.616 | 15.143 | 90.00 | 113.50 | 90.00 | -134036.144 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.151 | 14.574 | 15.644 | 90.00 | 114.41 | 90.00 | -954.078 eV | 0.29% | 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.