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1. multiple_minimum_monte_carlo multiple_minimum_monte_carlo Public

   This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be used with an ASE calculator and ASE optimization tools but u…

   Python 35 6

2. REVAMP REVAMP Public

   This repository uses GNNs and NNPs to speed up reaction mechanism searches

   Python 5

3. GeoDiff GeoDiff Public

   Forked from MinkaiXu/GeoDiff

   Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

   Python

4. coleygroup.github.io coleygroup.github.io Public

   Forked from coleygroup/coleygroup.github.io

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5. sella sella Public

   Forked from zadorlab/sella

   A Python software package for saddle point optimization and minimization of atomic systems.

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6. metaguessr metaguessr Public

   TBD

   JavaScript