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skala-baselines

skala
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Baseline models

Model details

Reimplementations of common traditional functionals compatible with the Skala inference libraries like GauXC.

Included models:

Shared by : Microsoft Research AI for Science

Model type : Density Functional Theory Exchange Correlation Functional

License : MIT

Direct intended uses

  1. The shared functionals are implemented for verification of Skala inference libraries like GauXC

Risks and limitations

  1. Interpretation of results requires expertise in quantum chemistry

License

MIT License

Copyright (c) Microsoft Corporation.

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

Citation

When using any of these functionals in your research, please reference the original sources.

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