Fixed NaCl minimal example for pretrained model
#3
by
pedrojuanbj
- opened
Original NaCl example code was not working properly, follow this on github https://github.com/ACEsuit/mace/issues/261. It can be easily fixed by changing ASE NPT to ASE Langevin and it is also fast and light anyways.
Thanks for this PR. I will get back to this a few days later. The example provided on model card is just for syntax demonstration only. The Atoms('NaCl') is definitely not a valid structure (they are overlapping at (0,0,0) position by default) and any sensible user should have ability to notice that.
Will modify your example and make sure it is bug free for entry user :)
cyrusyc
changed pull request status to
closed