new codes

codes expanded by us

  • RMG ( automatically generates detailed microkinetic mechanisms. As part of the ECC-2017 project, RMG-Cat was merged into RMG, and the surface chemistry capability was expanded to include (i) better thermodynamic and kinetic databases, and (ii) new functionality for linear scaling relations.

  • AutoTST ( is a toolkit for performing end-to-end automated Transition State Theory calculations, from chemical description to validated reaction rate. As part of ECC-2017 it was rewritten and expanded with more robust geometry prediction algorithms, conformer searches, symmetry detection, and hindered rotor treatments.

  • NWChem ( is an electronic structure theory package. The ECC- 2017 project supported the implementation of new DFT functionals, improvements for optimizers with fractional occupation, space-group symmetry, RPA and other beyond DFT developments, and various other enhancements.

  • NWChemEx ( is a developing exascale version of NWChem. The ECC-2017 project supported SYCL GPU developments in the PW DFT code for the exascale machine being installed at the Argonne Leadership Class Facility in 2021-2022 time frame.

  • EMSL Arrows ( is a web application that uses NWChem and chemical computational databases to perform materials and chemical modeling. The ECC-2017 project supported a periodic builder, surface generation, and simulation workflow to carry out pathway/free energy methods including NEB, metadynamics, WHAM, and TAMD.

  • ASE ( is a toolkit for manipulating atomic systems which interfaces with a variety of electronic structure theory packages. In addition to various other enhancements, the ECC supported the creation of a new NWChem interface in ASE.