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  • c-sat
  • Referenced in 8 articles [sw00168]
  • Dual-Core Opterons on each node (32 PEs), c-sat ran at least 23 times ... faster than MiniSat using 31 PEs (geometric mean; at least 31 times for satisfiable problems...

  • DP-GEN
  • Referenced in 3 articles [sw36442]
  • deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially ... generating uniformly accurate deep learning based PES models in a way that minimizes human intervention ... process for generating a general-purpose PES model for Cu using...

  • pFaces
  • Referenced in 3 articles [sw30630]
  • magnitudes as number of processing elements (PEs) increases, which easily outperforms all the existing tools...

  • pglib-uc
  • Referenced in 3 articles [sw33899]
  • curated and maintained by the IEEE PES Task Force on Benchmarks for Validation of Emerging...

  • POTLIB
  • Referenced in 1 article [sw08278]
  • library of global chemical potential energy surface (PES) functions (91 functions in version 1.0) along ... programs, and a convenient user interface. The PES programs are written in ANSI standard FORTRAN77...

  • FPQRNA
  • Referenced in 1 article [sw18995]
  • systolic-like array architecture with multiple PEs (Processing Elements). We partition the tasks by columns ... assign tasks to PEs for load balance. We exploit data reuse schemes to reduce...

  • PhysNet
  • Referenced in 1 article [sw40931]
  • asymptotic regions of a potential energy surface (PES). PhysNet models trained on a systematically constructed ... simulations of Ala10 on the PhysNet-PES in gas phase, it is found that instead...

  • PAROPT
  • Referenced in 1 article [sw11857]
  • initio calculations of potential energy surfaces (PES) and ab initio analytical forces. The ability...

  • PGLib-OPF
  • Referenced in 1 article [sw34018]
  • curated and maintained by the IEEE PES Task Force on Benchmarks for Validation of Emerging...

  • POTLIB2Math
  • Referenced in 0 articles [sw33050]
  • appropriate Born–Oppenheimer potential energy surface (PES) or surfaces. For many chemical systems, such surfaces...

  • LAMMPS
  • Referenced in 72 articles [sw05952]
  • LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is...

  • GAUSSIAN
  • Referenced in 193 articles [sw06118]
  • Gaussian is an electronic structure program, used by...

  • TensorFlow
  • Referenced in 618 articles [sw15170]
  • TensorFlow™ is an open source software library for...

  • CP2K
  • Referenced in 8 articles [sw15391]
  • CP2K is a quantum chemistry and solid state...

  • VASP
  • Referenced in 16 articles [sw19550]
  • The Vienna Ab initio Simulation Package (VASP) is...

  • Slurm
  • Referenced in 17 articles [sw25056]
  • Slurm is an open source, fault-tolerant, and...

  • AiiDA
  • Referenced in 6 articles [sw27272]
  • AiiDA is a flexible and scalable informatics’ infrastructure...

  • dpdata
  • Referenced in 1 article [sw36447]
  • dpdata is a python package for manipulating DeePMD...