Package: wnpp Severity: wishlist Owner: Graham Inggs <gra...@nerve.org.za> X-Debbugs-CC: debian-devel@lists.debian.org
* Package name : neural Version : 1.0 Upstream Author : Andrew Peterson, Alireza Khorshidi * URL : https://bitbucket.org/andrewpeterson/neural * License : GPL-3.0+ Programming Lang: Python Description : Machine Learning for Atomistics Neural is an open-source code designed to easily bring machine-learning to atomistic calculations. This allows one to predict (or really, interpolate) calculations on the potential energy surface, by optimizing a neural network representation of a "training set" of atomic images. The code works by learning from any other calculator (usually DFT) that can provide energy as a function of atomic coordinates. In theory, these predictions can take place with arbitrary accuracy approaching that of the original calculator. . Neural is designed to integrate closely with the Atomic Simulation Environment (ASE). As such, the interface is in pure python, although several compute-heavy parts of the underlying code also have fortran versions to accelerate the calculations. The close integration with ASE means that any calculator that works with ASE ─ including EMT, GPAW, DACAPO, VASP, NWChem, and Gaussian ─ can easily be used as the parent method. -- To UNSUBSCRIBE, email to debian-devel-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org Archive: https://lists.debian.org/cam8zjqs+c4kmo1ybop3snfoqp3nv6wx8wkk4zo5ysya+j76...@mail.gmail.com
