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) | 7.148 | 18.768 | 7.651 | 90.00 | 91.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.887 | 17.960 | 7.330 | 90.00 | 90.97 | 90.00 | -677.415 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.861 | 18.854 | 7.254 | 90.00 | 91.17 | 90.00 | -68440.211 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 7.145 | 18.743 | 7.644 | 90.00 | 91.30 | 90.00 | -677.499 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.534 | 18.293 | 7.471 | 90.00 | 91.28 | 90.00 | -677.240 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.510 | 18.889 | 7.570 | 90.00 | 92.30 | 90.00 | -68440.173 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.688 | 18.847 | 7.721 | 90.00 | 91.87 | 90.00 | -677.432 eV | 1.34% | 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.