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) | 4.060 | 12.454 | 13.170 | 78.64 | 81.13 | 80.62 | - | - | Download CIF |
| MACE Best | C2/c (15) | 22.588 | 4.101 | 16.331 | 90.00 | 116.66 | 90.00 | -629.102 eV | 96.44% | Download CIF |
| MACE-OFF | C2/c (15) | 22.835 | 3.924 | 15.408 | 90.00 | 126.95 | 90.00 | -110510.348 kJ/mol | 97.48% | Download CIF |
| UMA | C2/c (15) | 24.500 | 4.003 | 16.130 | 90.00 | 128.33 | 90.00 | -873.741 eV | 105.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.806 | 4.058 | 15.943 | 90.00 | 128.18 | 90.00 | -439.462 eV | 106.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.743 | 3.982 | 16.123 | 90.00 | 129.58 | 90.00 | -55679.780 kJ/mol | 102.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.448 | 4.012 | 16.108 | 90.00 | 128.21 | 90.00 | -436.884 eV | 104.98% | 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.