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) | 7.225 | 10.940 | 12.595 | 115.36 | 100.03 | 95.23 | - | - | Download CIF |
| MACE | P-1 (2) | 6.863 | 11.127 | 12.598 | 116.02 | 102.26 | 93.50 | -602.739 eV | 1.55% | Download CIF |
| MACE-OFF | P-1 (2) | 7.106 | 10.813 | 12.375 | 115.47 | 100.58 | 96.68 | -67666.631 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 7.228 | 10.946 | 12.602 | 115.35 | 100.04 | 95.24 | -599.508 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.844 | 11.210 | 12.556 | 113.92 | 105.69 | 93.51 | -602.738 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.173 | 10.814 | 12.376 | 115.42 | 100.09 | 97.00 | -67666.610 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.333 | 10.915 | 12.439 | 115.28 | 99.43 | 96.32 | -599.477 eV | 0.66% | 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.