Alternatives and similar repositories for MLFF-distill

Users that are interested in MLFF-distill are comparing it to the libraries listed below

• imagdau / aseMolec
  ☆30Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆45Updated 8 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated last week
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 9 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 2 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last month
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆53Updated last week
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆59Updated last week
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆23Updated 3 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆60Updated last week
• Shen-Group / E2GNN
  ☆20Updated 11 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆20Updated 3 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆49Updated 2 months ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆21Updated 3 months ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆68Updated last month
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆130Updated last week
• cuitaoyong / GPIP
  ☆18Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆12Updated 9 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆95Updated last month
• openmm / nutmeg
  The Nutmeg machine learning models
  ☆10Updated 8 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆22Updated 2 years ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 years ago