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Kisung Kang committed Oct 24, 2023
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# Active-Learning Machine Operated Molecular Dynamics (ALmoMD)
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<img src="docs/logo.png" alt="ALmoMD logo" width="800"/>
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[Active-learning machine-operated molecular dynamics (ALmoMD)](https://github.com/keysongkang/ALmoMD) is a Python code package designed for the effective training of machine learned interatomic potential (MLIP) through active learning based on uncertainty evaluation. It also facilitates the implementation of molecular dynamics (MD) using trained MLIPs with uncertainty evaluation.

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- *ab initio* Molecular dynamics and anharmonicity evalulation ([FHI-vibes](https://vibes-developers.gitlab.io/vibes/))


## License
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MIT License
Copyright (c) [2023] [Kisung Kang]
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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.
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. -->

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