Minor fixes
Browse files
README.md
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@@ -55,7 +55,7 @@ increasingly costly hand-engineered features. The Skala-1.1 functional
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surpasses state-of-the-art hybrid functionals in accuracy across the
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main-group chemistry benchmark set GMTKN55, which covers general
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main-group thermochemistry, kinetics, and noncovalent interactions, with
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an error of 2.
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characteristic of semi-local DFT. With this work, we demonstrate the
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viability of our approach toward the universal density functional across
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all of chemistry.
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@@ -288,7 +288,7 @@ We have evaluated our functional on several different benchmark sets:
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MOBH35 from [Semidalas et al. 2022][semidalas2022],
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3dTMV from [Neugebauer et al. 2023][neugebauer2023],
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CuAgAu83 from [Chan 2019][chan2019],
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DAPd from [Chan et al.
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3d4dIPSS, TMB11, and TMD10 from [Liang et al. 2025][liang2025]
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3. GMTKN55. A diverse and highly accurate dataset of general main-group
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thermochemistry, kinetics, and noncovalent
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@@ -364,7 +364,7 @@ The metrics for the different benchmark sets are:
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On W4-17, the Skala-1.1 functional predicts atomization energies at
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chemical accuracy (~1 kcal/mol MAE). On GMTKN55, which covers general
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main-group thermochemistry, kinetics, and noncovalent interactions, it
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achieves a WTMAD-2 of 2.
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range-separated hybrid functionals while only requiring runtimes typical
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of semi-local DFT.
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surpasses state-of-the-art hybrid functionals in accuracy across the
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main-group chemistry benchmark set GMTKN55, which covers general
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main-group thermochemistry, kinetics, and noncovalent interactions, with
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an error of 2.8 kcal/mol, while retaining the lower computational cost
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characteristic of semi-local DFT. With this work, we demonstrate the
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viability of our approach toward the universal density functional across
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| 61 |
all of chemistry.
|
|
|
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| 288 |
MOBH35 from [Semidalas et al. 2022][semidalas2022],
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| 289 |
3dTMV from [Neugebauer et al. 2023][neugebauer2023],
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| 290 |
CuAgAu83 from [Chan 2019][chan2019],
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| 291 |
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DAPd from [Chan et al. 2023][chan2023],
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| 292 |
3d4dIPSS, TMB11, and TMD10 from [Liang et al. 2025][liang2025]
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| 293 |
3. GMTKN55. A diverse and highly accurate dataset of general main-group
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| 294 |
thermochemistry, kinetics, and noncovalent
|
|
|
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| 364 |
On W4-17, the Skala-1.1 functional predicts atomization energies at
|
| 365 |
chemical accuracy (~1 kcal/mol MAE). On GMTKN55, which covers general
|
| 366 |
main-group thermochemistry, kinetics, and noncovalent interactions, it
|
| 367 |
+
achieves a WTMAD-2 of 2.8 kcal/mol, surpassing state-of-the-art
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| 368 |
range-separated hybrid functionals while only requiring runtimes typical
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| 369 |
of semi-local DFT.
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| 370 |
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