All Projects → chemiscope → Similar Projects or Alternatives

94 Open source projects that are alternatives of or similar to chemiscope

MolDQN-pytorch
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Stars: ✭ 58 (+41.46%)
Mutual labels:  molecule, materials-science
phoebe
A high-performance framework for solving phonon and electron Boltzmann equations
Stars: ✭ 33 (-19.51%)
Mutual labels:  materials-science
hiperc
High Performance Computing Strategies for Boundary Value Problems
Stars: ✭ 36 (-12.2%)
Mutual labels:  materials-science
masci-tools
Tools, utility, parsers useful in daily material science work
Stars: ✭ 18 (-56.1%)
Mutual labels:  materials-science
ansible-role-fail2ban
Install and configure fail2ban on your system.
Stars: ✭ 42 (+2.44%)
Mutual labels:  molecule
xyz2graph
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Stars: ✭ 36 (-12.2%)
Mutual labels:  molecule
development-environment
A development environment for Java, Python, Node.js and Go built using Vagrant
Stars: ✭ 50 (+21.95%)
Mutual labels:  molecule
ansible-role-dsvpn
Install and configure dsvpn on your system.
Stars: ✭ 18 (-56.1%)
Mutual labels:  molecule
ansible-blackbox-exporter
Blackbox prober exporter
Stars: ✭ 60 (+46.34%)
Mutual labels:  molecule
OpenMaterial
3D model exchange format with physical material properties for virtual development, test and validation of automated driving.
Stars: ✭ 23 (-43.9%)
Mutual labels:  materials-science
Ansible Dockerswarm
Docker Engine clustering using "Swarm Mode" and Ansible
Stars: ✭ 226 (+451.22%)
Mutual labels:  molecule
CGCF-ConfGen
🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
Stars: ✭ 41 (+0%)
Mutual labels:  molecule
molecule-hetznercloud
Molecule Hetzner Cloud driver 💀
Stars: ✭ 21 (-48.78%)
Mutual labels:  molecule
ai4materials
Deep learning for crystal-structure recognition and analysis of atomic structures
Stars: ✭ 26 (-36.59%)
Mutual labels:  materials-science
atomai
Deep and Machine Learning for Microscopy
Stars: ✭ 77 (+87.8%)
Mutual labels:  materials-science
text-mined-synthesis public
Codes for text-mined solid-state reactions dataset
Stars: ✭ 46 (+12.2%)
Mutual labels:  materials-science
keras-neural-graph-fingerprint
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
Stars: ✭ 47 (+14.63%)
Mutual labels:  molecule
DMFTwDFT
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Stars: ✭ 39 (-4.88%)
Mutual labels:  materials-science
ansible-haproxy
Ansible HAproxy role for Unified OpenStack Installer and others.
Stars: ✭ 35 (-14.63%)
Mutual labels:  molecule
ESPEI
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
Stars: ✭ 46 (+12.2%)
Mutual labels:  materials-science
pymicro
A Python package to work with material microstructures and 3d data sets
Stars: ✭ 28 (-31.71%)
Mutual labels:  materials-science
ansible-snmp-exporter
Provision SNMP metrics exporter for prometheus monitoring
Stars: ✭ 18 (-56.1%)
Mutual labels:  molecule
data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Stars: ✭ 81 (+97.56%)
Mutual labels:  materials-science
Version3
Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Stars: ✭ 53 (+29.27%)
Mutual labels:  molecule
Dgl Lifesci
Python package for graph neural networks in chemistry and biology
Stars: ✭ 194 (+373.17%)
Mutual labels:  molecule
Chemozart
Web-based 3D molecule editor and visualizer with molecular mechanics calculators.
Stars: ✭ 142 (+246.34%)
Mutual labels:  molecule
Molecules Dataset Collection
Collection of data sets of molecules for a validation of properties inference
Stars: ✭ 69 (+68.29%)
Mutual labels:  molecule
ansible-role-dns
Install and configure dns on your system.
Stars: ✭ 39 (-4.88%)
Mutual labels:  molecule
molecule-libvirt
Molecule LibVirt Provider
Stars: ✭ 35 (-14.63%)
Mutual labels:  molecule
uf3
UF3: a python library for generating ultra-fast interatomic potentials
Stars: ✭ 19 (-53.66%)
Mutual labels:  materials-science
SMACT
Python package to aid materials design
Stars: ✭ 46 (+12.2%)
Mutual labels:  materials-science
MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
Stars: ✭ 144 (+251.22%)
Mutual labels:  molecule
chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Stars: ✭ 75 (+82.93%)
Mutual labels:  molecule
ansible-coredns
Ansible provisioning of CoreDNS
Stars: ✭ 25 (-39.02%)
Mutual labels:  molecule
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Stars: ✭ 312 (+660.98%)
Mutual labels:  materials-science
ansible-tinc
Role to install tinc in a star/ring topology (w/ leaf/spine) (based on your variables)
Stars: ✭ 15 (-63.41%)
Mutual labels:  molecule
Materials-Design-Ontology
An Ontology for the Materials Design Domain
Stars: ✭ 21 (-48.78%)
Mutual labels:  materials-science
thermo pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Stars: ✭ 34 (-17.07%)
Mutual labels:  materials-science
cellblender
Create, Simulate, Visualize, and Analyze Realistic 3D Cell Models
Stars: ✭ 52 (+26.83%)
Mutual labels:  molecule
molecule-ec2
molecule-ec2
Stars: ✭ 46 (+12.2%)
Mutual labels:  molecule
Ansible Role Bootstrap
Prepare your system to be managed by Ansible.
Stars: ✭ 106 (+158.54%)
Mutual labels:  molecule
pyGAPS
A framework for processing adsorption data and isotherm fitting
Stars: ✭ 36 (-12.2%)
Mutual labels:  materials-science
MoleculeJS
A library for creating fast and reactive Custom Elements
Stars: ✭ 39 (-4.88%)
Mutual labels:  molecule
CrabNet
Predict materials properties using only the composition information!
Stars: ✭ 57 (+39.02%)
Mutual labels:  materials-science
mathinmse.github.io
Applied Matematical Methods in Materials Engineering
Stars: ✭ 24 (-41.46%)
Mutual labels:  materials-science
tdmms
Two-dimensional materials manufacturing system
Stars: ✭ 17 (-58.54%)
Mutual labels:  materials-science
atomate2
atomate2 is a library of computational materials science workflows
Stars: ✭ 67 (+63.41%)
Mutual labels:  materials-science
ONCVPseudoPack
Collection of ONCVPSP pseudopotentials for density-functional theory calculations
Stars: ✭ 6 (-85.37%)
Mutual labels:  materials-science
Avogadrio
Worship your favorite molecule by setting it as your wallpaper.
Stars: ✭ 239 (+482.93%)
Mutual labels:  molecule
CatKit
General purpose tools for high-throughput catalysis
Stars: ✭ 48 (+17.07%)
Mutual labels:  materials-science
Rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
Stars: ✭ 215 (+424.39%)
Mutual labels:  molecule
molgw
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Stars: ✭ 34 (-17.07%)
Mutual labels:  molecule
Kekule.js
A Javascript cheminformatics toolkit.
Stars: ✭ 156 (+280.49%)
Mutual labels:  molecule
molecule-demo
Molecule for Ansible Role Testing Demonstration for AnsibleFest 2017
Stars: ✭ 18 (-56.1%)
Mutual labels:  molecule
tilde
Materials informatics framework for ab initio data repositories
Stars: ✭ 19 (-53.66%)
Mutual labels:  materials-science
molecule-openstack
Molecule OpenStack Driver
Stars: ✭ 15 (-63.41%)
Mutual labels:  molecule
maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Stars: ✭ 174 (+324.39%)
Mutual labels:  materials-science
materials-synthesis-generative-models
Public release of data and code for materials synthesis generation
Stars: ✭ 47 (+14.63%)
Mutual labels:  materials-science
apbcss
APB CSS - Atomic Parts Base CSS -
Stars: ✭ 40 (-2.44%)
Mutual labels:  molecule
panel-chemistry
🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
Stars: ✭ 94 (+129.27%)
Mutual labels:  molecule
1-60 of 94 similar projects