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) | 19.313 | 10.680 | 17.036 | 90.00 | 98.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.944 | 10.218 | 18.832 | 90.00 | 92.78 | 90.00 | -2282.821 eV | 3.32% | Download CIF |
| MACE-OFF | C2/c (15) | 19.134 | 10.580 | 16.873 | 90.00 | 99.67 | 90.00 | -345008.566 kJ/mol | 0.58% | Download CIF |
| UMA Best | C2/c (15) | 19.394 | 10.694 | 17.304 | 90.00 | 98.04 | 90.00 | -2268.991 eV | 0.39% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.109 | 10.211 | 17.147 | 90.00 | 95.53 | 90.00 | -2281.521 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.118 | 10.240 | 17.134 | 90.00 | 96.17 | 90.00 | -345006.942 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.599 | 10.490 | 17.867 | 90.00 | 97.76 | 90.00 | -2265.878 eV | 1.42% | 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.