megnet：图形网络作为分子和晶体的通用机器学习框架
目录
介绍
该存储库表示在开发用于材料科学中的机器学习的图形网络方面的工作。 这项工作仍在进行中，到目前为止，我们开发的模型仅基于我们的最大努力。 我们欢迎任何人使用我们的代码和数据来构建和测试模型的努力，所有这些代码和数据都是公开的。 也欢迎任何意见或建议（请在Github Issues页面上发帖。）
使用我们的预训练MEGNet模型进行晶体特性预测的Web应用程序可从。
MEGNet框架
MatErials图形网络（MEGNet）是DeepMind图形网络[1]的实现，用于材料科学中的通用机器学习。 我们已经证明了它在分子和晶体的广泛属性中实现非常低的预测误差方面所取得的成功（请参阅 [
文件下载
资源详情
[{"title":"（ 343 个子文件 39.25MB ） megnet：图形网络作为分子和晶体的通用机器学习框架","children":[{"title":"make.bat <span style='color:#111;'> 4.98KB </span>","children":null,"spread":false},{"title":"setup.cfg <span style='color:#111;'> 339B </span>","children":null,"spread":false},{"title":"LiFePO4_mp-19017_computed.cif <span style='color:#111;'> 1.89KB </span>","children":null,"spread":false},{"title":"BaTiO3_mp-2998_computed.cif <span style='color:#111;'> 1.58KB </span>","children":null,"spread":false},{"title":"theme.conf <span style='color:#111;'> 184B </span>","children":null,"spread":false},{"title":"theme.conf <span style='color:#111;'> 122B </span>","children":null,"spread":false},{"title":"basic.css <span style='color:#111;'> 11.97KB </span>","children":null,"spread":false},{"title":"flasky.css <span style='color:#111;'> 6.71KB </span>","children":null,"spread":false},{"title":"pygments.css <span style='color:#111;'> 4.29KB </span>","children":null,"spread":false},{"title":"small_flask.css <span style='color:#111;'> 1.11KB </span>","children":null,"spread":false},{"title":"small_flask.css <span style='color:#111;'> 1.11KB </span>","children":null,"spread":false},{"title":"flasky.css_t <span style='color:#111;'> 6.82KB </span>","children":null,"spread":false},{"title":"flasky.css_t <span style='color:#111;'> 4.50KB </span>","children":null,"spread":false},{"title":"diff.csv <span style='color:#111;'> 1.94MB </span>","children":null,"spread":false},{"title":"all_datapairs.csv <span style='color:#111;'> 720.60KB </span>","children":null,"spread":false},{"title":"all_errors.csv <span style='color:#111;'> 2.53KB </span>","children":null,"spread":false},{"title":"all_errors.csv <span style='color:#111;'> 2.53KB </span>","children":null,"spread":false},{"title":"metal_vs_nonmetal.csv <span style='color:#111;'> 2.23KB </span>","children":null,"spread":false},{"title":".gitignore <span style='color:#111;'> 222B </span>","children":null,"spread":false},{"title":"data_no_structs.json.gz <span style='color:#111;'> 404.17KB </span>","children":null,"spread":false},{"title":"efermi.hdf5 <span style='color:#111;'> 2.19MB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 2.19MB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 2.19MB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 2.19MB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 2.19MB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 2.19MB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 2.19MB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 816.69KB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 816.69KB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 816.69KB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 816.69KB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 816.69KB </span>","children":null,"spread":false},{"title":"best_model.hdf5 <span style='color:#111;'> 816.69KB </span>","children":null,"spread":false},{"title":"log10G.hdf5 <span style='color:#111;'> 804.16KB </span>","children":null,"spread":false},{"title":"log10K.hdf5 <span style='color:#111;'> 804.16KB </span>","children":null,"spread":false},{"title":"log10G.hdf5 <span style='color:#111;'> 802.98KB </span>","children":null,"spread":false},{"title":"log10K.hdf5 <span style='color:#111;'> 802.98KB </span>","children":null,"spread":false},{"title":"band_gap_regression.hdf5 <span style='color:#111;'> 801.75KB </span>","children":null,"spread":false},{"title":"formation_energy.hdf5 <span style='color:#111;'> 801.75KB </span>","children":null,"spread":false},{"title":"band_classification.hdf5 <span style='color:#111;'> 801.75KB </span>","children":null,"spread":false},{"title":"formation_energy.hdf5 <span style='color:#111;'> 801.75KB </span>","children":null,"spread":false},{"title":"U0.hdf5 <span style='color:#111;'> 775.97KB </span>","children":null,"spread":false},{"title":"G.hdf5 <span style='color:#111;'> 775.97KB </span>","children":null,"spread":false},{"title":"mu.hdf5 <span style='color:#111;'> 775.97KB </span>","children":null,"spread":false},{"title":"LUMO.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"R2.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"gap.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"Cv.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"ZPVE.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"alpha.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"H.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"U.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"HOMO.hdf5 <span style='color:#111;'> 775.90KB </span>","children":null,"spread":false},{"title":"omega1.hdf5 <span style='color:#111;'> 775.73KB </span>","children":null,"spread":false},{"title":"models.html <span style='color:#111;'> 91.74KB </span>","children":null,"spread":false},{"title":"molecule.html <span style='color:#111;'> 84.35KB </span>","children":null,"spread":false},{"title":"graph.html <span style='color:#111;'> 82.37KB </span>","children":null,"spread":false},{"title":"megnet.layers.html <span style='color:#111;'> 73.89KB </span>","children":null,"spread":false},{"title":"index.html <span style='color:#111;'> 56.01KB </span>","children":null,"spread":false},{"title":"callbacks.html <span style='color:#111;'> 52.78KB </span>","children":null,"spread":false},{"title":"megnet.html <span style='color:#111;'> 52.15KB </span>","children":null,"spread":false},{"title":"base.html <span style='color:#111;'> 51.36KB </span>","children":null,"spread":false},{"title":"megnet.html <span style='color:#111;'> 46.17KB </span>","children":null,"spread":false},{"title":"genindex.html <span style='color:#111;'> 44.50KB </span>","children":null,"spread":false},{"title":"set2set.html <span style='color:#111;'> 42.42KB </span>","children":null,"spread":false},{"title":"megnet.data.graph.html <span style='color:#111;'> 39.63KB </span>","children":null,"spread":false},{"title":"schnet.html <span style='color:#111;'> 30.97KB </span>","children":null,"spread":false},{"title":"megnet.models.html <span style='color:#111;'> 28.54KB </span>","children":null,"spread":false},{"title":"base.html <span style='color:#111;'> 27.11KB </span>","children":null,"spread":false},{"title":"descriptor.html <span style='color:#111;'> 26.89KB </span>","children":null,"spread":false},{"title":"cgcnn.html <span style='color:#111;'> 24.98KB </span>","children":null,"spread":false},{"title":"megnet.data.molecule.html <span style='color:#111;'> 24.14KB </span>","children":null,"spread":false},{"title":"megnet.layers.graph.megnet.html <span style='color:#111;'> 22.29KB </span>","children":null,"spread":false},{"title":"preprocessing.html <span style='color:#111;'> 21.33KB </span>","children":null,"spread":false},{"title":"local_env.html <span style='color:#111;'> 21.27KB </span>","children":null,"spread":false},{"title":"megnet.layers.graph.cgcnn.html <span style='color:#111;'> 21.12KB </span>","children":null,"spread":false},{"title":"megnet.models.base.html <span style='color:#111;'> 20.95KB </span>","children":null,"spread":false},{"title":"megnet.layers.graph.schnet.html <span style='color:#111;'> 20.41KB </span>","children":null,"spread":false},{"title":"megnet.utils.preprocessing.html <span style='color:#111;'> 18.45KB </span>","children":null,"spread":false},{"title":"megnet.layers.graph.base.html <span style='color:#111;'> 18.43KB </span>","children":null,"spread":false},{"title":"serialization.html <span style='color:#111;'> 15.64KB </span>","children":null,"spread":false},{"title":"models.html <span style='color:#111;'> 15.59KB </span>","children":null,"spread":false},{"title":"meg.html <span style='color:#111;'> 15.52KB </span>","children":null,"spread":false},{"title":"crystal.html <span style='color:#111;'> 14.45KB </span>","children":null,"spread":false},{"title":"megnet.models.megnet.html <span style='color:#111;'> 14.24KB </span>","children":null,"spread":false},{"title":"megnet.callbacks.html <span style='color:#111;'> 13.80KB </span>","children":null,"spread":false},{"title":"megnet.layers.readout.set2set.html <span style='color:#111;'> 13.35KB </span>","children":null,"spread":false},{"title":"megnet.utils.descriptor.html <span style='color:#111;'> 12.17KB </span>","children":null,"spread":false},{"title":"layer.html <span style='color:#111;'> 12.14KB </span>","children":null,"spread":false},{"title":"megnet.data.local_env.html <span style='color:#111;'> 12.09KB </span>","children":null,"spread":false},{"title":"data.html <span style='color:#111;'> 10.69KB </span>","children":null,"spread":false},{"title":"linear.html <span style='color:#111;'> 10.65KB </span>","children":null,"spread":false},{"title":"megnet.data.crystal.html <span style='color:#111;'> 10.51KB </span>","children":null,"spread":false},{"title":"py-modindex.html <span style='color:#111;'> 10.22KB </span>","children":null,"spread":false},{"title":"megnet.html <span style='color:#111;'> 9.97KB </span>","children":null,"spread":false},{"title":"megnet.layers.readout.linear.html <span style='color:#111;'> 9.84KB </span>","children":null,"spread":false},{"title":"general.html <span style='color:#111;'> 8.58KB </span>","children":null,"spread":false},{"title":"modules.html <span style='color:#111;'> 8.10KB </span>","children":null,"spread":false},{"title":"qm9.html <span style='color:#111;'> 7.09KB </span>","children":null,"spread":false},{"title":"molecule.html <span style='color:#111;'> 7.08KB </span>","children":null,"spread":false},{"title":"......","children":null,"spread":false},{"title":"<span style='color:steelblue;'>文件过多，未全部展示</span>","children":null,"spread":false}],"spread":true}]
评论信息
其他资源
- 锐捷助手2.02 兼容win10(支持锐捷3.94-6.43)
- matlab 实现2fsk调制与解调
- 使用VS2010开发基于OpenGL的MFC ActiveX插件完整实例
- LensVIEW透镜设计必备！
- 数字电路课程设计 交通灯 基于Multisim
- 扭矩控制实例
- 异步电机闭环控制simulink模型和C程序
- JVisualVM for mac
- RStudio-1.4.1103.exe
- Laravel商城实战项目源码
- flash AS3 反编译工具
- Source Insight 3宏配置
- tableau可视化分析-案例集锦-地图变形图
- 大连市-公交线路、地铁线路和站点shp矢量数据2020年最新.zip
- kernel32.rar
- windows用php7的memcache所有版本dll
- Python Programming on Win32Python Programming on Win32
- kali linux 无线密码破解教程
- NFC标签读取和写入数据demo
- openssh-7.9p1
- 基于51单片机的计步手环
- DispFusion红外与可见光图像自适应融合源代码
- 基于JSP的网上购物 (用了jsp+servlet+javabean做的)
- luke5.5版本可视化工具
免责申明
【只为小站】的资源来自网友分享，仅供学习研究，请务必在下载后24小时内给予删除，不得用于其他任何用途，否则后果自负。基于互联网的特殊性，【只为小站】 无法对用户传输的作品、信息、内容的权属或合法性、合规性、真实性、科学性、完整权、有效性等进行实质审查；无论 【只为小站】 经营者是否已进行审查，用户均应自行承担因其传输的作品、信息、内容而可能或已经产生的侵权或权属纠纷等法律责任。
本站所有资源不代表本站的观点或立场，基于网友分享，根据中国法律《信息网络传播权保护条例》第二十二条之规定，若资源存在侵权或相关问题请联系本站客服人员，zhiweidada#qq.com，请把#换成@，本站将给予最大的支持与配合，做到及时反馈和处理。关于更多版权及免责申明参见 版权及免责申明
本站所有资源不代表本站的观点或立场，基于网友分享，根据中国法律《信息网络传播权保护条例》第二十二条之规定，若资源存在侵权或相关问题请联系本站客服人员，zhiweidada#qq.com，请把#换成@，本站将给予最大的支持与配合，做到及时反馈和处理。关于更多版权及免责申明参见 版权及免责申明