Pinned Repositories
AIMNet2
aio-ani
All-in-one ANI network and models
al-mlp24
Active learning for machine learning potentials
al-namd
Active learning for nonadiabatic molecular dynamics
ani1ccxgelu
ani_glycine24
ANI machine learning potentials for glycine
mlatom
AI-enhanced computational chemistry
MLinQCbook22
MLinQCbook22-CH01
MLinQCbook22-NN
dralgroup's Repositories
dralgroup/mlatom
AI-enhanced computational chemistry
dralgroup/MLinQCbook22
dralgroup/aio-ani
All-in-one ANI network and models
dralgroup/MLinQCbook22-CH01
dralgroup/MLinQCbook22-NN
dralgroup/AIMNet2
dralgroup/al-mlp24
Active learning for machine learning potentials
dralgroup/al-namd
Active learning for nonadiabatic molecular dynamics
dralgroup/ani1ccxgelu
dralgroup/ani_glycine24
ANI machine learning potentials for glycine
dralgroup/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
dralgroup/lzsh24
dralgroup/MLinQCbook22-delta
dralgroup/MLinQCbook22-KMP
dralgroup/MLinQCbook22-SQM
dralgroup/da_c60
dralgroup/estheory_chapter25_ml
Case studies for Chapter 25 of Handbook of Electronic Structure Theory
dralgroup/ita
dralgroup/pyscf-in-mlatom
Python module for quantum chemistry