Alternatives and similar repositories for AGAT:

Users that are interested in AGAT are comparing it to the libraries listed below

• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆77Updated 2 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆26Updated 4 years ago
• zhangylch / REANN
  ☆57Updated 3 months ago
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆31Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• BingqingCheng / cace
  ☆62Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆70Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆47Updated 3 years ago
• cc-ats / mlp_tutorial
  ☆26Updated last year
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆26Updated 10 months ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆37Updated 4 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 9 months ago
• tobacco-mofs / tobacco_3.0
  ☆51Updated 3 years ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆52Updated 2 months ago
• Iourarum / GOPY
  ☆27Updated 2 years ago
• hyllios / CGAT
  Crystal graph attention neural networks for materials prediction
  ☆27Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆24Updated last year
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆15Updated 4 months ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 3 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated last month
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆71Updated 2 years ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• lanl / NEXMD
  ☆28Updated last year
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 5 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆89Updated 4 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆84Updated this week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆40Updated 9 months ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆65Updated 3 weeks ago