Yang

@PaulWAyers @FanwangM @FarnazH There are some crude restults on my computers. It seems that: 1. Random sampling is better when k is smaller whatever the maximum error, mean squared error...

I use the boltzmann sampling method that you say but it needs much time to get 1e7 points (more than several hours when k is large, so I kill the...

1. So I should use the $p=e^{-k\cdot\beta(E-E0)}$ rather than $p=e^{-\beta(E-E0)}$? The former one will be random sample when k=0. 2. It seems that I need your **CCRI** to register an...

I'm sorry for misunderstanding whats you write before. What I did before is choosing a point with random sampling and calculate the probability of the point, select it when it's...

1. I have change the code and get some result with the 30 times random sampling to get smoother plots and the sample number is range(1,300,2). It is hard to...

1. Sample number is the number of selected points ***S*** in [step 4](https://github.com/theochem/DiverseSelector/issues/144#issuecomment-1714408612). 2. Yeah, the two plots are same but the last one has the result k=np.inf. I am...

I test the maxmin, optisim and random sample when k=20. I think when k=20, the database is extremly biased so that the maximum error of random sample method is similar...

1. Actually not just a point, but they are centred in the minimum energy point(1.40,1.78). Brief introduce my work: At first I choose 1e7 to do boltzmann sample and get...

Sorry for late reply, I'm too busy these days. I upload a folder in [**notebook**](https://github.com/theochem/DiverseSelector/tree/144-construct-evil-example/doc/notebooks/evil_example).There is still something wrong which I'm modifying.

Hi, Aditi. I hope these information below can help you! ### structure of software When you run DSE example in the notebook, the order of functions which are called is...