Alternatives and similar repositories for XtalNet:

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

• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆33Updated 4 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 2 months ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆27Updated 2 months ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆17Updated 7 months ago
• DeepSorption / DeepSorption1.0
  ☆12Updated last year
• lamalab-org / MatText
  Text-based modeling of materials.
  ☆31Updated 5 months ago
• dptech-corp / Uni-MOF
  ☆26Updated last year
• m-gallegos / SchNet4AIM
  This repository gathers the SchNet4AIM code along with some instructions and readme files.
  ☆13Updated last year
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆13Updated 3 weeks ago
• zmyybc / AlphaNet
  A Local Frame-based Atomistic Potential
  ☆23Updated this week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated last week
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆26Updated last year
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆16Updated 5 months ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• parkjunkil / ZeoDiff
  ☆16Updated 8 months ago
• c-tl / GeoMFormer
  ☆16Updated 10 months ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆48Updated last month
• microsoft / MOFDiff
  Coarse-grained Diffusion for Metal-Organic Framework Design
  ☆42Updated 10 months ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆13Updated last month
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆23Updated 3 weeks ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆18Updated 2 years ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 2 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆40Updated 3 weeks ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 5 months ago
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆27Updated 8 months ago
• aslarsen / PhAI
  ☆17Updated 6 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆32Updated last year
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆11Updated 6 months ago
• ccr-cheng / InfGCN-pytorch
  Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
  ☆15Updated last year
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆19Updated 3 months ago