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 | C2/c (15) | 25.844 | 4.117 | 24.109 | 90.00 | 95.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.435 | 4.002 | 23.475 | 90.00 | 93.77 | 90.00 | -1581.178 eV | 1.33% | Download CIF |
| MACE-OFF | C2/c (15) | 25.596 | 3.980 | 23.475 | 90.00 | 95.09 | 90.00 | -178968.328 kJ/mol | 1.19% | Download CIF |
| UMA Best | C2/c (15) | 25.856 | 4.117 | 24.116 | 90.00 | 95.52 | 90.00 | -1577.642 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.518 | 4.010 | 23.352 | 90.00 | 93.62 | 90.00 | -1581.141 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.826 | 3.989 | 23.239 | 90.00 | 93.81 | 90.00 | -178968.262 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.994 | 4.110 | 23.476 | 90.00 | 94.37 | 90.00 | -1577.410 eV | 0.67% | 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.