polymlp-00166-hybrid-0010 (P-2024-06-10-hybrid)

Energy distribution

../../../../_images/distribution2628.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred453.png

Equation of state

../../../../_images/polymlp_eos453.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep453.png

Phonon density of states

../../../../_images/polymlp_phonon_dos453.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-609832-[P(black)]

-3.48315

-3.48297

icsd-105489-[FeB]

-3.48156

-3.4853

icsd-248500-[O2(mS4)]

-3.47632

-3.47297

icsd-24892-[N2]

-3.47298

-3.47222

icsd-652876-3-[hcp-Mg]

-3.47262

-3.47271

icsd-15535-[O2(hR2)]

-3.47215

-3.47234

icsd-108682-[Pr(hP6)]

-3.47211

-3.47595

icsd-652876-2-[hcp-Mg]

-3.46397

-3.46403

icsd-27249-[CO]

-3.44849

-3.44797

icsd-644520-[N2(epsilon)]

-3.4309

-3.43313

icsd-37090-[S6]

-3.42594

-3.4501

icsd-31692-[Pu(mP16)]

-3.41926

-3.42345

icsd-182732-[BN(P1)]

-3.39727

-3.39338

icsd-193439-[Graphite(2H)]

-3.39727

-3.39329

icsd-189460-[MnP]

-3.38875

-3.38961

icsd-30606-[Se(beta)]

-3.38674

-3.38946

icsd-43211-[Po(alpha)]

-3.38291

-3.37912

icsd-616526-[As]

-3.38291

-3.38082

icsd-181082-[C(P1)]

-3.3829

-3.3791

icsd-109028-[Bi(I4/mcm)]

-3.3829

-3.37911

icsd-653719-[Bi]

-3.3829

-3.37914

icsd-97742-[Sb2Te3]

-3.3829

-3.38123

icsd-26482-[N2(cP8)]

-3.38288

-3.3792

icsd-109027-[Sr(HP)]

-3.38288

-3.37919

icsd-653045-[Se(gamma)]

-3.38288

-3.38087

icsd-57192-[Cs(tP8)]

-3.38287

-3.3791

icsd-88815-[Graphite(oS16)]

-3.38286

-3.37913

icsd-104296-[Hg(LT)]

-3.38283

-3.38565

icsd-162242-[Ca(III)]

-3.38277

-3.38457

icsd-52501-[Te(mP4)]

-3.38277

-3.38457

icsd-42679-[Sb(mP4)]

-3.37272

-3.37389

icsd-42679-2-[Sb(mP4)-2]

-3.34359

-3.35204

icsd-43539-[Ga(Cmcm)]

-3.297

-3.29705

icsd-236858-[O8]

-3.27925

-3.28528

icsd-280872-[Ta(tP30)]

-3.27923

-3.27831

icsd-28540-[H2]

-3.27759

-3.28018

icsd-43251-[S8(Fddd)]

-3.26912

-3.26659

icsd-62747-[B(hR12)]

-3.25924

-3.2592

icsd-2091-[Se3S5]

-3.25797

-3.26773

icsd-31170-[C(P63mc)]

-3.2511

-3.24882

icsd-182760-[C(C2/m)]

-3.2509

-3.25136

icsd-26463-[S12]

-3.23761

-3.26675

icsd-653797-[Pu(mS34)]

-3.21103

-3.21075

icsd-52412-[Sc]

-3.20891

-3.20796

icsd-165132-[B28]

-3.20383

-3.2062

icsd-76041-[U(beta)]

-3.20201

-3.20373

icsd-188336-[(Ca8)xCa2]

-3.19809

-3.19823

icsd-31829-[Graphite(3R)]

-3.18611

-3.18681

icsd-182587-[Nickeline-NiAs]

-3.1759

-3.17644

icsd-52916-[La]

-3.1759

-3.17642

icsd-652633-[Sm]

-3.17228

-3.17122

icsd-173517-[Ge(HP)]

-3.17056

-3.13987

icsd-189436-[B(tP50)]

-3.16249

-3.17027

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.14401

-3.14194

icsd-165725-[Co(tP28)]

-3.10993

-3.10941

icsd-652876-[hcp-Mg]

-3.08543

-3.08611

icsd-194468-[I2]

-3.08419

-3.08708

icsd-248474-[Pu(oF8)]

-3.08307

-3.0836

icsd-56503-[GaSb]

-3.08225

-3.08345

icsd-236662-[Sn]

-3.0822

-3.08345

icsd-162256-[Ga]

-3.08158

-3.08352

icsd-109018-[Cs(HP)]

-3.06633

-3.07123

icsd-88820-[Si(HP)]

-3.0595

-3.05944

icsd-653381-[U]

-3.03999

-3.0413

icsd-109035-[Ca.15Sn.85]

-3.03433

-3.03684

icsd-245956-[Ge]

-3.01139

-3.01052

icsd-185973-[C3N2]

-3.00047

-2.99883

icsd-76166-[U(beta)-CrFe]

-2.99728

-2.99612

icsd-56897-[SmNiSb]

-2.99529

-2.99518

icsd-30101-[Wurtzite-ZnS(2H)]

-2.98707

-2.98656

icsd-642937-[Mn(cP20)]

-2.98021

-2.98037

icsd-168172-[I(Immm)]

-2.97348

-2.97797

icsd-639810-[In]

-2.97103

-2.96917

icsd-167204-[Ge(hP8)]

-2.94087

-2.93905

icsd-181908-[Si(I4/mmm)]

-2.93443

-2.93344

icsd-41979-[Diamond-C(cF8)]

-2.93274

-2.93363

icsd-189786-[Si(oS16)]

-2.93244

-2.93272

icsd-245950-[Ge(cF136)]

-2.91404

-2.91354

icsd-157920-[IrV]

-2.86494

-2.86248

icsd-187431-[CaHg2]

-2.79236

-2.79045

icsd-161381-[K(HP)]

-2.7912

-2.79542

icsd-656457-[Po(hR1)]

-2.79108

-2.79543

icsd-76156-[bcc-W]

-2.79108

-2.78984

icsd-43216-[Sn(tI2)]

-2.79104

-2.78992

icsd-246446-[Bi(III)]

-2.79103

-2.78993

icsd-648333-[Pa]

-2.79103

-2.78992

icsd-109012-[Li(cI16)]

-2.71776

-2.72161

icsd-52914-[ccp-Cu]

-2.62578

-2.6242

icsd-108326-[Cr3Si]

-2.60221

-2.6072

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.558

2.4417

2.4417

2.4417

90.0

90.0

90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

164.1791

5.4757

5.4757

5.4757

90.0

90.0

90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

165.9654

3.3048

11.0807

4.5322

90.0

90.0

90.0

Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.558

2.4417

2.4417

2.4417

90.0

90.0

90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.5642

4.1942

3.4325

5.5666

90.0

101.373

90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.558

2.4417

2.4417

2.4417

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.558

2.4417

2.4417

2.4417

90.0

90.0

90.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

290.5

15.3

15.3

0.0

0.0

0.0

15.3

290.5

15.3

0.0

0.0

0.0

15.3

15.3

290.5

0.0

0.0

0.0

0.0

0.0

0.0

68.6

0.0

0.0

0.0

0.0

0.0

0.0

68.6

0.0

0.0

0.0

0.0

0.0

0.0

68.6

Elastic constants [diamond]

1

2

3

4

5

6

0.0

72.1

72.1

0.0

0.0

0.0

72.1

0.0

72.1

0.0

0.0

0.0

72.1

72.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [P(black)]

1

2

3

4

5

6

206.8

18.8

73.0

0.0

0.0

0.0

18.8

167.0

35.3

0.0

0.0

0.0

73.0

35.3

170.7

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

113.8

0.0

0.0

0.0

0.0

0.0

0.0

41.9

Elastic constants [As]

1

2

3

4

5

6

220.3

38.7

62.1

31.8

0.0

0.0

38.7

220.3

62.1

0.0

0.0

0.0

62.1

62.1

197.0

0.0

0.0

0.0

31.8

0.0

0.0

115.0

0.0

0.0

0.0

0.0

0.0

0.0

114.4

32.0

0.0

0.0

0.0

0.0

32.0

93.1

Elastic constants [Sb(mP4)]

1

2

3

4

5

6

120.6

71.6

37.4

0.0

8.9

0.0

71.6

193.9

20.0

0.0

17.2

0.0

37.4

20.0

193.3

0.0

0.0

0.0

0.0

0.0

0.0

73.2

0.0

37.5

8.9

17.2

0.0

0.0

80.6

0.0

0.0

0.0

0.0

37.5

0.0

104.9

Elastic constants [Se(gamma)]

1

2

3

4

5

6

220.3

38.7

62.1

31.8

0.0

0.0

38.7

220.3

62.1

0.0

0.0

0.0

62.1

62.1

197.0

0.0

0.0

0.0

31.8

0.0

0.0

115.0

0.0

0.0

0.0

0.0

0.0

0.0

114.4

32.0

0.0

0.0

0.0

0.0

32.0

93.1

Elastic constants [Bi]

1

2

3

4

5

6

290.5

15.3

15.3

0.0

0.0

0.0

15.3

290.5

15.3

0.0

0.0

0.0

15.3

15.3

290.5

0.0

0.0

0.0

0.0

0.0

0.0

68.6

0.0

0.0

0.0

0.0

0.0

0.0

68.6

0.0

0.0

0.0

0.0

0.0

0.0

68.6