I need to fit interatomic potentials but unfortunately do not have access to GULP, which is what I've used in the past. A license for Materials Studio + tokens for GULP just isn't in the budget right now (I'm not an academic user, so GULP's not free for me).
What are some other good codes people use successfully to derive force fields?
Thanks!
Hi Ashley - not having access to GULP is a true tragedy! Didn't know US national labs are counted as non-academic users.
Maybe time to form a collaboration with an academic on that project?
Good luck with the potential fitting!
Hi Ricardo, I've spent rather a lot of time in the last few weeks explaining to my colleagues what a tragedy not having GULP is!
I've emailed the people at Curtin Uni to get some clarification about licenses---all of the work I plan to do is for publication and not commercial purposes. I never quite appreciated how many codes are free to academic users until now! Some of the prices I've been quoted are genuinely shocking, especially considering what a small portion probably goes to the actual developers.
1. Atomicrex, Modelling Simul. Mater. Sci. Eng. 25 (2017) 055003
2. POTFIT, Modelling Simul. Mater. Sci. Eng. 2007, 15, 295
3. GARFFIELD, J. Chem. Theory Comput. 2014,10, 1426–39
4. MEAMFIT, Comput. Phys. Commun. 2015, 196, 439–45
5. EAM Alloy Potential Generator, https://atomistics.osu.edu/eam-potential-generator/
6. artificial neural network (ANN) potentials, Comput. Mater. Sci. 2016, 114, 135–50
Enjoying!
May be, there is a good potential in some sources? What a system do you want to describe?
I've already searched the literature carefully and unfortunately there aren't potentials in the literature that will work for my systems and what I plan to do.
I doubt that somebody can help you not knowing what is the matter.
I'm going to try some of the potential fitting codes suggested by Deng Lei. Atomicrex or POTFIT may work well for my purposes.
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