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Search results for machine learning computational chemistry
computational-chemistry
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machine-learning
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16 search results found
Nequip
⭐
478
NequIP is a code for building E(3)-equivariant interatomic potentials
Openchem
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450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Allegro
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169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Catlearn
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82
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Smact
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69
Python package to aid materials design and informatics
Litmatter
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55
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Kallisto
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50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
Physics Aware Multiplex Gnn
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35
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Elementembeddings
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23
Python package to interact with high-dimensional representations of the chemical elements
Lemon
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22
A framework for rapidly mining structural information from the Protein Data Bank
Pdyna
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21
Python package to analyse the structural dynamics of perovskites
Chemgymrl
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16
Asapdiscovery
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15
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
Ecnet
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12
QSPR-based machine learning for fuel property prediction
Mbgdml
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8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
Seing
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7
Fast and easy fingerprints computation of atomic and molecular systems for machine learning studies.
Soprano
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6
Soprano - a Python library to crack crystals!
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