Alternatives and similar repositories for ABACUS-agent-tools

Users that are interested in ABACUS-agent-tools are comparing it to the libraries listed below

• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated this week
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆50Updated 3 months ago
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆39Updated last month
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆23Updated last week
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 4 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆50Updated 3 months ago
• cc-ats / mlp_tutorial
  ☆31Updated 2 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 4 months ago
• paesanilab / MB-Fit
  ☆17Updated 2 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 3 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆35Updated 2 weeks ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆41Updated 5 years ago
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆25Updated 2 months ago
• BlauGroup / HiPRGen
  ☆27Updated last year
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆101Updated last week
• mir-group / CiderPress
  A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
  ☆18Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated 2 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated 3 weeks ago
• THGLab / MLHessian-TSopt
  ☆18Updated last year
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• ACEsuit / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆51Updated last week
• X1X1010 / XequiNet
  eXtended Equivairant Graph Neural Network
  ☆14Updated 6 months ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆41Updated this week
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆44Updated last week
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆28Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆65Updated this week
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated 2 years ago