ASE swMATH ID: 30602 Software Authors: Hjorth Larsen, A.; Jørgen Mortensen, J.; Blomqvist, J.; Castelli, I. E.; Christensen, R.; Dułak, M.; Friis, J.; Groves, M. N.; Hammer, B.; Hargus, C.; Hermes, E. D.; Jennings, P. C.; Bjerre Jensen, P.; Kermode, J.; Kitchin, J. R.; Leonhard Kolsbjerg, E.; 14 Kubal, J.; Kaasbjerg, K.; Lysgaard, S.; Bergmann Maronsson, J.; Maxson, T.; Olsen, T.; Pastewka, L.; Peterson, A.; Rostgaard, C.; Schiøtz, J.; Schütt, O.; Strange, M.; Thygesen, K.; Vegge, T.; Vilhelmsen, L.; Walter, M.; Zeng, Z.; Jacobsen, K. W Description: The atomic simulation environment - a Python library for working with atoms. The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple ’for-loop’ construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations Homepage: https://wiki.fysik.dtu.dk/ase/ Source Code: https://github.com/rosswhitfield/ase Dependencies: Python Related Software: Python; pymatgen; NumPy; SciPy; Spglib; Atomate; Matplotlib; TensorFlow; FireWorks; AiiDA; Scikit; GPAW; Quantum Espresso; SchNetPack; CP2K; AFLOW; VASP; WulffPack; sumo; OQMD Cited in: 3 Publications all top 5 Cited by 12 Authors 1 Bao, Junwei Lucas 1 Cárdenas-Valdez, Jose R. 1 Flores-Vergara, A. 1 García-Guerrero, E. E. 1 Inzunza-González, E. 1 Kundalwal, S. I. 1 López-Bonilla, O. R. 1 Nevhal, S. K. 1 Rodríguez-Orozco, Eduardo 1 Teng, Chong 1 Tlelo-Cuautle, Esteban 1 Tristan, Jean-Baptiste Cited in 3 Serials 1 Acta Mechanica 1 Journal of Mathematical Chemistry 1 Nonlinear Dynamics all top 5 Cited in 7 Fields 1 Number theory (11-XX) 1 Probability theory and stochastic processes (60-XX) 1 Computer science (68-XX) 1 Mechanics of deformable solids (74-XX) 1 Fluid mechanics (76-XX) 1 Biology and other natural sciences (92-XX) 1 Information and communication theory, circuits (94-XX) Citations by Year