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) | 24.726 | 4.981 | 15.145 | 90.00 | 124.99 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.151 | 4.517 | 13.668 | 90.00 | 116.51 | 90.00 | -1012.287 eV | 6.27% | Download CIF |
| MACE-OFF | C2/c (15) | 24.481 | 4.833 | 14.924 | 90.00 | 126.99 | 90.00 | -103233.951 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2/c (15) | 24.817 | 4.969 | 15.181 | 90.00 | 125.39 | 90.00 | -1005.427 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.136 | 4.510 | 13.652 | 90.00 | 116.17 | 90.00 | -1012.304 eV | 6.33% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.985 | 4.897 | 15.009 | 90.00 | 126.67 | 90.00 | -103233.911 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.756 | 5.063 | 15.127 | 90.00 | 127.01 | 90.00 | -1005.393 eV | 0.50% | 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.